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

• ChemBase编号: 358107
• 分子式: C23H22N6
• 平均质量: 382.46098
• 单一同位素质量: 382.19059473
• SMILES: c1(c(cnc(n1)NCCc1cnccc1)c1cnc(N)cc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(NCCc2cccnc2)ncc1c1ccc(nc1)N
• InChI: InChI=1S/C23H22N6/c1-16-4-6-18(7-5-16)22-20(19-8-9-21(24)27-14-19)15-28-23(29-22)26-12-10-17-3-2-11-25-13-17/h2-9,11,13-15H,10,12H2,1H3,(H2,24,27)(H,26,28,29)
• InChIKey: CTNHWGTWOACVSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.77637
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7851624
• LogD (pH = 7.4): 3.7095697
• Log P: 3.738343
• 摩尔折射率: 117.8714 cm^3
• 极化性: 45.977604 Å^3
• 极化表面积: 89.61 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: 4
• 质子供体: 2
• Log P: 3.38
• LOG S: -3.58
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 6