4-(2,6-dimethylpyridin-3-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 390603
• 分子式: C19H17N7S
• 平均质量: 375.45018
• 单一同位素质量: 375.12661458
• SMILES: n1c(scc1CNc1nc(c2c(nc(cc2)C)C)ccn1)c1ncccn1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C19H17N7S/c1-12-4-5-15(13(2)24-12)16-6-9-22-19(26-16)23-10-14-11-27-18(25-14)17-20-7-3-8-21-17/h3-9,11H,10H2,1-2H3,(H,22,23,26)
• InChIKey: ZQYDUALFBPUIKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-2-amine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.882757
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1908956
• LogD (pH = 7.4): 2.6719284
• Log P: 2.6833777
• 摩尔折射率: 125.992 cm^3
• 极化性: 40.30755 Å^3
• 极化表面积: 89.37 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: 1
• Log P: 2.22
• LOG S: -3.83
• 极化表面积: 89.37 Å^2
• 可自由旋转的化学键: 5