2-({[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}amino)pyridine-4-carboxamide

• ChemBase编号: 670927
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: N1(c2c(CNc3nccc(C(=O)N)c3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: NC(=O)c1ccnc(c1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H21N5O/c22-20(27)16-7-10-23-19(12-16)25-13-17-6-3-9-24-21(17)26-11-8-15-4-1-2-5-18(15)14-26/h1-7,9-10,12H,8,11,13-14H2,(H2,22,27)(H,23,25)
• InChIKey: FPJCJFQLBSZCPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}amino)pyridine-4-carboxamide
• IUPAC传统名: 2-({[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}amino)pyridine-4-carboxamide
• 别名: 2-({[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}amino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.87221
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8946477
• LogD (pH = 7.4): 2.6240892
• Log P: 2.647113
• 摩尔折射率: 108.6068 cm^3
• 极化性: 39.38332 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.99
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5