2-{[cyclopropyl(1H-indol-5-ylmethyl)amino]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 702561
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(c(CN(C2CC2)Cc2cc3c([nH]cc3)cc2)nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1CN(C1CC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C19H19N3O2/c23-19(24)16-2-1-8-20-18(16)12-22(15-4-5-15)11-13-3-6-17-14(10-13)7-9-21-17/h1-3,6-10,15,21H,4-5,11-12H2,(H,23,24)
• InChIKey: DPDAMPPPWRKQCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[cyclopropyl(1H-indol-5-ylmethyl)amino]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[cyclopropyl(1H-indol-5-ylmethyl)amino]methyl}pyridine-3-carboxylic acid
• 别名: 2-{[cyclopropyl(1H-indol-5-ylmethyl)amino]methyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.2178633
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.025706707
• LogD (pH = 7.4): -0.18751691
• Log P: 0.02435626
• 摩尔折射率: 92.0881 cm^3
• 极化性: 36.561176 Å^3
• 极化表面积: 69.22 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: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.63
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6