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

• ChemBase编号: 586608
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c1(nc(sc1C)C)C(Nc1nc(c2cc(C(=O)O)ccn2)ccn1)C
• Canonical SMILES: Cc1sc(c(n1)C(Nc1nccc(n1)c1nccc(c1)C(=O)O)C)C
• InChI: InChI=1S/C17H17N5O2S/c1-9(15-10(2)25-11(3)21-15)20-17-19-7-5-13(22-17)14-8-12(16(23)24)4-6-18-14/h4-9H,1-3H3,(H,23,24)(H,19,20,22)
• InChIKey: JFXNWXXINSHCSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8503377
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.95626533
• LogD (pH = 7.4): -0.48295313
• Log P: 2.1910746
• 摩尔折射率: 95.6433 cm^3
• 极化性: 36.65331 Å^3
• 极化表面积: 100.89 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: 6
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.58
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 5