5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)-N-[1-(1,3-thiazol-2-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 510373
• 分子式: C21H20N6S
• 平均质量: 388.4887
• 单一同位素质量: 388.14701567
• SMILES: c1(c(cnc(n1)NC(c1nccs1)C)c1cnc(N)cc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(ncc1c1ccc(nc1)N)NC(c1nccs1)C
• InChI: InChI=1S/C21H20N6S/c1-13-3-5-15(6-4-13)19-17(16-7-8-18(22)24-11-16)12-25-21(27-19)26-14(2)20-23-9-10-28-20/h3-12,14H,1-2H3,(H2,22,24)(H,25,26,27)
• InChIKey: YCJVBCCCFVCLNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)-N-[1-(1,3-thiazol-2-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)-N-[1-(1,3-thiazol-2-yl)ethyl]pyrimidin-2-amine
• 别名: 5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)-N-[1-(1,3-thiazol-2-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.424524
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.2738607
• LogD (pH = 7.4): 3.9442
• Log P: 3.968078
• 摩尔折射率: 114.3026 cm^3
• 极化性: 44.66085 Å^3
• 极化表面积: 89.61 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: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.49
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5