N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase ID: 704075
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N(CC1N(Cc2c(C1)cccc2)C)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)Cc1c[nH]c(=O)n(c1=O)C)C
• InChI: InChI=1S/C19H24N4O3/c1-21-11-14-7-5-4-6-13(14)8-16(21)12-22(2)17(24)9-15-10-20-19(26)23(3)18(15)25/h4-7,10,16H,8-9,11-12H2,1-3H3,(H,20,26)
• InChIKey: UEARTZVLRGTCLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC Traditional name: N-methyl-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]acetamide
• Synonyms: N-methyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.559021
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9905157
• LogD (pH = 7.4): -0.24227527
• Log P: 0.37144518
• Molar Refractivity: 98.7166 cm^3
• Polarizability: 37.731003 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.25
• LOG S: -2.87
• Polar Surface Area: 78.41 Å^2
• Rotatable Bonds: 4