N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 323269
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c2c(c(=O)[nH]c1)cccc2)C(=O)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: O=C(c1c[nH]c(=O)c2c1cccc2)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C19H20N4O2/c1-13-20-8-9-23(13)12-19(6-7-19)11-22-18(25)16-10-21-17(24)15-5-3-2-4-14(15)16/h2-5,8-10H,6-7,11-12H2,1H3,(H,21,24)(H,22,25)
• InChIKey: ZAWUVOJDDWHEIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-1-oxo-2H-isoquinoline-4-carboxamide
• 别名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.589173
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.18240345
• LogD (pH = 7.4): 0.58656794
• Log P: 0.829951
• 摩尔折射率: 94.3576 cm^3
• 极化性: 35.646984 Å^3
• 极化表面积: 76.02 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: 0.27
• LOG S: -3.19
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5