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

• ChemBase编号: 620106
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: N1(c2c(CNC(=O)CN)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: NCC(=O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H20N4O/c18-10-16(22)20-11-14-6-3-8-19-17(14)21-9-7-13-4-1-2-5-15(13)12-21/h1-6,8H,7,9-12,18H2,(H,20,22)
• InChIKey: VWWUCGJQYOFMSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.251877
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9120789
• LogD (pH = 7.4): 0.41159418
• Log P: 1.2429216
• 摩尔折射率: 87.8423 cm^3
• 极化性: 33.133816 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.63
• LOG S: -1.9
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4