2-(2-{[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 764628
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCCc1c(ncs1)C
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCCc1scnc1C
• InChI: InChI=1S/C17H17N5O2S/c1-11-15(25-10-21-11)3-2-6-19-17-20-8-5-13(22-17)14-9-12(16(23)24)4-7-18-14/h4-5,7-10H,2-3,6H2,1H3,(H,23,24)(H,19,20,22)
• InChIKey: JQLKCLXZAFXQQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8155746
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.5632249
• LogD (pH = 7.4): -0.8950296
• Log P: 1.8334484
• 摩尔折射率: 96.0602 cm^3
• 极化性: 36.65355 Å^3
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.44
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 7