4-methyl-2-(2-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}ethyl)-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 782056
• 分子式: C16H15N5O2S
• 平均质量: 341.3876
• 单一同位素质量: 341.09464575
• SMILES: c1(c(nc(s1)CCNc1nc(c2ncccc2)ccn1)C)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)CCNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C16H15N5O2S/c1-10-14(15(22)23)24-13(20-10)6-9-19-16-18-8-5-12(21-16)11-4-2-3-7-17-11/h2-5,7-8H,6,9H2,1H3,(H,22,23)(H,18,19,21)
• InChIKey: BKQGIUNOEQKQCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(2-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}ethyl)-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 4-methyl-2-(2-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}ethyl)-1,3-thiazole-5-carboxylic acid
• 别名: 4-methyl-2-(2-{[4-(2-pyridinyl)-2-pyrimidinyl]amino}ethyl)-1,3-thiazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4852204
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.35986334
• LogD (pH = 7.4): -1.4447434
• Log P: 1.3246076
• 摩尔折射率: 90.5766 cm^3
• 极化性: 34.838017 Å^3
• 极化表面积: 100.89 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: 1.96
• LOG S: -3.94
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 6