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

• ChemBase编号: 783457
• 分子式: C22H21N7
• 平均质量: 383.44904
• 单一同位素质量: 383.18584371
• SMILES: c1(c(cnc(n1)NC(c1ncncc1)C)c1cnc(N)cc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(ncc1c1ccc(nc1)N)NC(c1ccncn1)C
• InChI: InChI=1S/C22H21N7/c1-14-3-5-16(6-4-14)21-18(17-7-8-20(23)25-11-17)12-26-22(29-21)28-15(2)19-9-10-24-13-27-19/h3-13,15H,1-2H3,(H2,23,25)(H,26,28,29)
• InChIKey: YPYJSRYSOFMDMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.714198
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.6999032
• LogD (pH = 7.4): 3.3702006
• Log P: 3.3940802
• 摩尔折射率: 115.9093 cm^3
• 极化性: 45.124813 Å^3
• 极化表面积: 102.5 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: 5
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.77
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 5