1-ethyl-3-({methyl[(1-methylpyrrolidin-2-yl)methyl]amino}methyl)-1H-pyrrolo[2,3-c]pyridine-5-carboxylic acid

• ChemBase编号: 851567
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(c2c(n(c1)CC)cnc(c2)C(=O)O)CN(CC1N(CCC1)C)C
• Canonical SMILES: CCn1cc(c2c1cnc(c2)C(=O)O)CN(CC1CCCN1C)C
• InChI: InChI=1S/C18H26N4O2/c1-4-22-11-13(10-20(2)12-14-6-5-7-21(14)3)15-8-16(18(23)24)19-9-17(15)22/h8-9,11,14H,4-7,10,12H2,1-3H3,(H,23,24)
• InChIKey: AYEYGMCMVACMHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-({methyl[(1-methylpyrrolidin-2-yl)methyl]amino}methyl)-1H-pyrrolo[2,3-c]pyridine-5-carboxylic acid
• IUPAC传统名: 1-ethyl-3-({methyl[(1-methylpyrrolidin-2-yl)methyl]amino}methyl)pyrrolo[2,3-c]pyridine-5-carboxylic acid
• 别名: 1-ethyl-3-({methyl[(1-methylpyrrolidin-2-yl)methyl]amino}methyl)-1H-pyrrolo[2,3-c]pyridine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2688292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5631119
• LogD (pH = 7.4): -0.8448879
• Log P: -0.83556026
• 摩尔折射率: 95.2901 cm^3
• 极化性: 37.641186 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.47
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6