6-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-N-[(1-hydroxycyclohexyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 631313
• Molecular Formular: C21H31N5O3
• Molecular Mass: 401.50254
• Monoisotopic Mass: 401.24268988
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1c([nH]nc1C)C)C)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: CN(Cc1c(C)n[nH]c1C)Cc1ccc(c(=O)[nH]1)C(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C21H31N5O3/c1-14-18(15(2)25-24-14)12-26(3)11-16-7-8-17(20(28)23-16)19(27)22-13-21(29)9-5-4-6-10-21/h7-8,29H,4-6,9-13H2,1-3H3,(H,22,27)(H,23,28)(H,24,25)
• InChIKey: ZPPDDKASTSSTQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-N-[(1-hydroxycyclohexyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-N-[(1-hydroxycyclohexyl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 6-{[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}-N-[(1-hydroxycyclohexyl)methyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.167877
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.1925801
• LogD (pH = 7.4): 0.14227235
• Log P: 0.27727357
• Molar Refractivity: 115.1654 cm^3
• Polarizability: 42.7648 Å^3
• Polar Surface Area: 110.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.06
• LOG S: -4.34
• Polar Surface Area: 114.11 Å^2
• Rotatable Bonds: 7