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

• ChemBase编号: 682429
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c1(nc(sc1C)C)C(N(Cc1c(C(=O)O)cccn1)C)C
• Canonical SMILES: CN(C(c1nc(sc1C)C)C)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C15H19N3O2S/c1-9(14-10(2)21-11(3)17-14)18(4)8-13-12(15(19)20)6-5-7-16-13/h5-7,9H,8H2,1-4H3,(H,19,20)
• InChIKey: NZMDPJWULYNSSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2765837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09291751
• LogD (pH = 7.4): -1.0161347
• Log P: -0.037304237
• 摩尔折射率: 82.4675 cm^3
• 极化性: 31.557613 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.88
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5