N,N-dimethyl-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-3-carboxamide

• ChemBase编号: 604420
• 分子式: C17H19N3O
• 平均质量: 281.35226
• 单一同位素质量: 281.15281224
• SMILES: c1(C(=O)N(C)C)c(c2c3c(CNCC3)ccc2)nccc1
• Canonical SMILES: CN(C(=O)c1cccnc1c1cccc2c1CCNC2)C
• InChI: InChI=1S/C17H19N3O/c1-20(2)17(21)15-7-4-9-19-16(15)14-6-3-5-12-11-18-10-8-13(12)14/h3-7,9,18H,8,10-11H2,1-2H3
• InChIKey: VNWHOHWIDIJWDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-3-carboxamide
• 别名: N,N-dimethyl-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4656417
• LogD (pH = 7.4): -0.26198387
• Log P: 1.6848788
• 摩尔折射率: 84.0947 cm^3
• 极化性: 33.171623 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.61
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2