1-ethyl-3-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)-1H-pyrrolo[2,3-c]pyridine-5-carboxylic acid

• ChemBase编号: 532650
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c1(c2c(n(c1)CC)cnc(c2)C(=O)O)CN(Cc1nc(sc1)C)C
• Canonical SMILES: CCn1cc(c2c1cnc(c2)C(=O)O)CN(Cc1csc(n1)C)C
• InChI: InChI=1S/C17H20N4O2S/c1-4-21-8-12(7-20(3)9-13-10-24-11(2)19-13)14-5-15(17(22)23)18-6-16(14)21/h5-6,8,10H,4,7,9H2,1-3H3,(H,22,23)
• InChIKey: BVSHXZQYKPEYND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)-1H-pyrrolo[2,3-c]pyridine-5-carboxylic acid
• IUPAC传统名: 1-ethyl-3-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)pyrrolo[2,3-c]pyridine-5-carboxylic acid
• 别名: 1-ethyl-3-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)-1H-pyrrolo[2,3-c]pyridine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3188968
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.74775505
• LogD (pH = 7.4): -0.92649543
• Log P: -0.64542365
• 摩尔折射率: 93.7993 cm^3
• 极化性: 36.76006 Å^3
• 极化表面积: 71.25 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: 1.27
• LOG S: -2.8
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6