5-methyl-3-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indole-2-carboxylic acid

• ChemBase编号: 636192
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)O)CN1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(CN1CCCN(CC1)Cc1ccncc1)c([nH]2)C(=O)O
• InChI: InChI=1S/C22H26N4O2/c1-16-3-4-20-18(13-16)19(21(24-20)22(27)28)15-26-10-2-9-25(11-12-26)14-17-5-7-23-8-6-17/h3-8,13,24H,2,9-12,14-15H2,1H3,(H,27,28)
• InChIKey: PLXKTQXOZLVWKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indole-2-carboxylic acid
• IUPAC传统名: 5-methyl-3-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indole-2-carboxylic acid
• 别名: 5-methyl-3-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indole-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8734546
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.38107815
• LogD (pH = 7.4): -0.21789642
• Log P: -0.21987581
• 摩尔折射率: 111.2333 cm^3
• 极化性: 43.550262 Å^3
• 极化表面积: 72.46 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: 5
• 质子供体: 2
• Log P: 2.21
• LOG S: -2.55
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5