5-chloro-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 695031
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: c1(C(=O)N(CC2N(Cc3c(C2)cccc3)C)C)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1c[nH]c(=O)c(c1)Cl)C
• InChI: InChI=1S/C18H20ClN3O2/c1-21-10-13-6-4-3-5-12(13)7-15(21)11-22(2)18(24)14-8-16(19)17(23)20-9-14/h3-6,8-9,15H,7,10-11H2,1-2H3,(H,20,23)
• InChIKey: CPBJNUONRFJYID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-6-oxo-1,6-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.260694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7424413
• LogD (pH = 7.4): 0.99639684
• Log P: 1.3967841
• 摩尔折射率: 96.0629 cm^3
• 极化性: 36.27203 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.08
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3