6-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 415877
• Molecular Formular: C24H32N4O4
• Molecular Mass: 440.53528
• Monoisotopic Mass: 440.24235552
• SMILES: c1(c(=O)[nH]c(cc1)CN(CC1OCCOC1)C)C(=O)NCc1cc2c(N(CCC2)C)cc1
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)CCCN2C)CC1COCCO1
• InChI: InChI=1S/C24H32N4O4/c1-27(15-20-16-31-10-11-32-20)14-19-6-7-21(24(30)26-19)23(29)25-13-17-5-8-22-18(12-17)4-3-9-28(22)2/h5-8,12,20H,3-4,9-11,13-16H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: AMQGFJHXHSNXKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 6-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-N-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1699095
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8601015
• LogD (pH = 7.4): 0.75660944
• Log P: 0.996013
• Molar Refractivity: 126.6681 cm^3
• Polarizability: 47.206326 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.12
• LOG S: -3.66
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 7