N,N-dimethyl-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-3-carboxamide

• ChemBase编号: 482751
• 分子式: C17H19N3O
• 平均质量: 281.35226
• 单一同位素质量: 281.15281224
• SMILES: C(=O)(c1cnc(c2c3c(CNCC3)ccc2)cc1)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(nc1)c1cccc2c1CCNC2)C
• InChI: InChI=1S/C17H19N3O/c1-20(2)17(21)13-6-7-16(19-11-13)15-5-3-4-12-10-18-9-8-14(12)15/h3-7,11,18H,8-10H2,1-2H3
• InChIKey: RMBBCZXVWJAILB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-3-carboxamide
• 别名: N,N-dimethyl-6-(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): -1.4676113
• LogD (pH = 7.4): -0.27534539
• Log P: 1.6848788
• 摩尔折射率: 84.0947 cm^3
• 极化性: 33.16802 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: 0.25
• LOG S: -2.78
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2