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

• ChemBase编号: 819945
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: n1c(scc1CN(Cc1c(C(=O)O)cccn1)C)c1ccccc1
• Canonical SMILES: CN(Cc1ncccc1C(=O)O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C18H17N3O2S/c1-21(11-16-15(18(22)23)8-5-9-19-16)10-14-12-24-17(20-14)13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3,(H,22,23)
• InChIKey: CTBJTHNZWPOPAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2695794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7003432
• LogD (pH = 7.4): -0.35040045
• Log P: 0.78931224
• 摩尔折射率: 103.5782 cm^3
• 极化性: 36.44426 Å^3
• 极化表面积: 66.32 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: 2.54
• LOG S: -3.85
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6