2-({cyclopropyl[(3-methylthiophen-2-yl)methyl]amino}methyl)pyridine-3-carboxylic acid

• ChemBase编号: 358638
• 分子式: C16H18N2O2S
• 平均质量: 302.39132
• 单一同位素质量: 302.10889883
• SMILES: c1(c(CN(C2CC2)Cc2c(ccs2)C)nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1CN(C1CC1)Cc1sccc1C
• InChI: InChI=1S/C16H18N2O2S/c1-11-6-8-21-15(11)10-18(12-4-5-12)9-14-13(16(19)20)3-2-7-17-14/h2-3,6-8,12H,4-5,9-10H2,1H3,(H,19,20)
• InChIKey: CQIWUMCVNQCOEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2487109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34672055
• LogD (pH = 7.4): 0.16554755
• Log P: 0.34454137
• 摩尔折射率: 82.9327 cm^3
• 极化性: 31.769823 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: 2.55
• LOG S: -3.58
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6