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

• ChemBase编号: 337462
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: n1c(sc(c1C)C)CCNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H17N5O2S/c1-10-11(2)25-15(21-10)5-8-20-17-19-7-4-13(22-17)14-9-12(16(23)24)3-6-18-14/h3-4,6-7,9H,5,8H2,1-2H3,(H,23,24)(H,19,20,22)
• InChIKey: JULIVPDYRYABPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4605029
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.6261958
• LogD (pH = 7.4): -0.81265646
• Log P: 1.7678972
• 摩尔折射率: 95.8488 cm^3
• 极化性: 36.574173 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: 2.74
• LOG S: -4.13
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 6