5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 468125
• 分子式: C22H20N6
• 平均质量: 368.4344
• 单一同位素质量: 368.17494467
• SMILES: c1(c(cnc(n1)NCc1cnccc1)c1cnc(N)cc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(ncc1c1ccc(nc1)N)NCc1cccnc1
• InChI: InChI=1S/C22H20N6/c1-15-4-6-17(7-5-15)21-19(18-8-9-20(23)25-13-18)14-27-22(28-21)26-12-16-3-2-10-24-11-16/h2-11,13-14H,12H2,1H3,(H2,23,25)(H,26,27,28)
• InChIKey: LAHDVHKBPIIOIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.666648
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6824381
• LogD (pH = 7.4): 3.4247706
• Log P: 3.449682
• 摩尔折射率: 113.1164 cm^3
• 极化性: 44.208214 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: 2.73
• LOG S: -2.92
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5