N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-methyl-1H-indole-6-carboxamide

• ChemBase编号: 404187
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: N(C(=O)c1cc2n(ccc2cc1)C)C(C1CC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C20H21N3O/c1-13-7-9-21-17(11-13)19(15-4-5-15)22-20(24)16-6-3-14-8-10-23(2)18(14)12-16/h3,6-12,15,19H,4-5H2,1-2H3,(H,22,24)
• InChIKey: VMPSVDVNZKQAMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-methyl-1H-indole-6-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-methylindole-6-carboxamide
• 别名: N-[cyclopropyl(4-methyl-2-pyridinyl)methyl]-1-methyl-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.908457
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3883653
• LogD (pH = 7.4): 3.4631782
• Log P: 3.4642277
• 摩尔折射率: 94.6783 cm^3
• 极化性: 37.24757 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.95
• LOG S: -2.75
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4