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

• ChemBase编号: 522197
• 分子式: C16H16N6O2S
• 平均质量: 356.40224
• 单一同位素质量: 356.10554478
• SMILES: c1(nc(cs1)CNc1nc(c2cc(C(=O)O)ccn2)ccn1)N(C)C
• Canonical SMILES: CN(c1scc(n1)CNc1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C16H16N6O2S/c1-22(2)16-20-11(9-25-16)8-19-15-18-6-4-12(21-15)13-7-10(14(23)24)3-5-17-13/h3-7,9H,8H2,1-2H3,(H,23,24)(H,18,19,21)
• InChIKey: MAKIXPSTKDZDGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6943681
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.4097721
• LogD (pH = 7.4): -1.0297015
• Log P: 1.8730206
• 摩尔折射率: 95.5543 cm^3
• 极化性: 36.121033 Å^3
• 极化表面积: 104.13 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: 6
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.42
• 极化表面积: 104.13 Å^2
• 可自由旋转的化学键: 6