2-(3-{[(butan-2-yl)(pyridin-3-ylmethyl)amino]methyl}-1H-indol-1-yl)acetamide

• ChemBase编号: 494004
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1(cc(c2c1cccc2)CN(Cc1cnccc1)C(CC)C)CC(=O)N
• Canonical SMILES: CCC(N(Cc1cn(c2c1cccc2)CC(=O)N)Cc1cccnc1)C
• InChI: InChI=1S/C21H26N4O/c1-3-16(2)24(12-17-7-6-10-23-11-17)13-18-14-25(15-21(22)26)20-9-5-4-8-19(18)20/h4-11,14,16H,3,12-13,15H2,1-2H3,(H2,22,26)
• InChIKey: BBZWXXNJEBZTNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(butan-2-yl)(pyridin-3-ylmethyl)amino]methyl}-1H-indol-1-yl)acetamide
• IUPAC传统名: 2-(3-{[(pyridin-3-ylmethyl)(sec-butyl)amino]methyl}indol-1-yl)acetamide
• 别名: 2-(3-{[sec-butyl(pyridin-3-ylmethyl)amino]methyl}-1H-indol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.035637
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6031119
• LogD (pH = 7.4): 0.8479901
• Log P: 2.7108274
• 摩尔折射率: 104.6378 cm^3
• 极化性: 41.733986 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -2.78
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 8