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

• ChemBase编号: 323908
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: n1c(N2CCC(CC2)NCCc2cn(nc2)c2ccccc2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H27N7/c1-16-13-20(26-21(22)25-16)27-11-8-18(9-12-27)23-10-7-17-14-24-28(15-17)19-5-3-2-4-6-19/h2-6,13-15,18,23H,7-12H2,1H3,(H2,22,25,26)
• InChIKey: KWZGSUBDEGTSSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-(4-{[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]amino}piperidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-(4-{[2-(1-phenylpyrazol-4-yl)ethyl]amino}piperidin-1-yl)pyrimidin-2-amine
• 别名: 4-methyl-6-(4-{[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]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): -2.5827873
• LogD (pH = 7.4): -0.7092849
• Log P: 2.4761782
• 摩尔折射率: 114.588 cm^3
• 极化性: 42.865784 Å^3
• 极化表面积: 84.89 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: 2.35
• LOG S: -2.95
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 6