4-methyl-6-(4-{[phenyl(pyridin-4-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 353065
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: n1c(N2CCC(NC(c3ccncc3)c3ccccc3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1nc(N)nc(c1)N1CCC(CC1)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C22H26N6/c1-16-15-20(27-22(23)25-16)28-13-9-19(10-14-28)26-21(17-5-3-2-4-6-17)18-7-11-24-12-8-18/h2-8,11-12,15,19,21,26H,9-10,13-14H2,1H3,(H2,23,25,27)
• InChIKey: ZNDSEDMEHADSSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-(4-{[phenyl(pyridin-4-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-(4-{[phenyl(pyridin-4-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-amine
• 别名: 4-methyl-6-(4-{[phenyl(pyridin-4-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022633
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.17499
• LogD (pH = 7.4): 0.48457465
• Log P: 2.668266
• 摩尔折射率: 113.5972 cm^3
• 极化性: 42.717 Å^3
• 极化表面积: 79.96 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: 2.79
• LOG S: -2.0
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 5