2-{[cyclopropyl(thiophen-3-ylmethyl)amino]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 838209
• 分子式: C15H16N2O2S
• 平均质量: 288.36474
• 单一同位素质量: 288.09324876
• SMILES: c1(c(CN(C2CC2)Cc2cscc2)nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1CN(C1CC1)Cc1ccsc1
• InChI: InChI=1S/C15H16N2O2S/c18-15(19)13-2-1-6-16-14(13)9-17(12-3-4-12)8-11-5-7-20-10-11/h1-2,5-7,10,12H,3-4,8-9H2,(H,18,19)
• InChIKey: OMPNCKLWIDPTTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2512844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24956204
• LogD (pH = 7.4): -0.62514067
• Log P: -0.24732699
• 摩尔折射率: 78.1074 cm^3
• 极化性: 30.01249 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 2.1
• LOG S: -3.1
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6