2-[2-methyl-3-({[3-(pyridin-4-yl)propyl]amino}methyl)-1H-indol-1-yl]acetamide

• ChemBase编号: 840335
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1(c(c(c2c1cccc2)CNCCCc1ccncc1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCCCc1ccncc1
• InChI: InChI=1S/C20H24N4O/c1-15-18(13-23-10-4-5-16-8-11-22-12-9-16)17-6-2-3-7-19(17)24(15)14-20(21)25/h2-3,6-9,11-12,23H,4-5,10,13-14H2,1H3,(H2,21,25)
• InChIKey: XOYYPNAZDXPSPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-3-({[3-(pyridin-4-yl)propyl]amino}methyl)-1H-indol-1-yl]acetamide
• IUPAC传统名: 2-[2-methyl-3-({[3-(pyridin-4-yl)propyl]amino}methyl)indol-1-yl]acetamide
• 别名: 2-(2-methyl-3-{[(3-pyridin-4-ylpropyl)amino]methyl}-1H-indol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.32305
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5935937
• LogD (pH = 7.4): -0.6465135
• Log P: 1.9646653
• 摩尔折射率: 100.1574 cm^3
• 极化性: 39.72841 Å^3
• 极化表面积: 72.94 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: 2
• Log P: 2.04
• LOG S: -2.1
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 8