N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 492438
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: c1(C(=O)NC(C2CC2)c2nccc(c2)C)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C20H19N3O2/c1-12-8-9-21-17(10-12)18(13-6-7-13)23-20(25)16-11-22-19(24)15-5-3-2-4-14(15)16/h2-5,8-11,13,18H,6-7H2,1H3,(H,22,24)(H,23,25)
• InChIKey: HYSGMPRYSJUQIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.581735
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2504146
• LogD (pH = 7.4): 2.325203
• Log P: 2.326278
• 摩尔折射率: 94.8159 cm^3
• 极化性: 36.080578 Å^3
• 极化表面积: 71.09 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: 1.55
• LOG S: -1.66
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4