N-{2-[2-(1H-imidazol-4-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide

• ChemBase编号: 714703
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: N1(C(=O)Cc2nc[nH]c2)Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccccn1)Cc1nc[nH]c1
• InChI: InChI=1S/C20H19N5O2/c26-19(10-17-11-21-13-23-17)25-8-6-14-4-5-16(9-15(14)12-25)24-20(27)18-3-1-2-7-22-18/h1-5,7,9,11,13H,6,8,10,12H2,(H,21,23)(H,24,27)
• InChIKey: VINFFOKIKGZWJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(1H-imidazol-4-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide
• IUPAC传统名: N-{2-[2-(1H-imidazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}pyridine-2-carboxamide
• 别名: N-{2-[2-(1H-imidazol-4-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.506337
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.82639325
• LogD (pH = 7.4): 1.506417
• Log P: 1.5432082
• 摩尔折射率: 102.4908 cm^3
• 极化性: 38.139263 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.39
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4