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

• ChemBase编号: 649469
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nc(N2CCC(CC2)NCCc2c[nH]nc2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCC(CC1)NCCc1c[nH]nc1
• InChI: InChI=1S/C21H26N6O/c1-15-12-20(26-21(25-15)18-4-2-3-5-19(18)28)27-10-7-17(8-11-27)22-9-6-16-13-23-24-14-16/h2-5,12-14,17,22,28H,6-11H2,1H3,(H,23,24)
• InChIKey: NRQSYFNYEIEOFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-6-(4-{[2-(1H-pyrazol-4-yl)ethyl]amino}piperidin-1-yl)pyrimidin-2-yl]phenol
• IUPAC传统名: 2-[4-methyl-6-(4-{[2-(1H-pyrazol-4-yl)ethyl]amino}piperidin-1-yl)pyrimidin-2-yl]phenol
• 别名: 2-[4-methyl-6-(4-{[2-(1H-pyrazol-4-yl)ethyl]amino}piperidin-1-yl)pyrimidin-2-yl]phenol

理论计算性质

JChem

• Acid pKa: 7.3467016
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.19768818
• LogD (pH = 7.4): 1.4095577
• Log P: 1.6379489
• 摩尔折射率: 122.6593 cm^3
• 极化性: 42.3341 Å^3
• 极化表面积: 89.96 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: 5
• 质子供体: 3
• Log P: 2.56
• LOG S: -2.56
• 极化表面积: 89.96 Å^2
• 可自由旋转的化学键: 6