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

• ChemBase编号: 689157
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nc(N2CCC(CC2)NCCn2nccc2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCC(CC1)NCCn1cccn1
• InChI: InChI=1S/C21H26N6O/c1-16-15-20(25-21(24-16)18-5-2-3-6-19(18)28)26-12-7-17(8-13-26)22-10-14-27-11-4-9-23-27/h2-6,9,11,15,17,22,28H,7-8,10,12-14H2,1H3
• InChIKey: PQEGGNUZKVAEEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.3462653
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.35939482
• LogD (pH = 7.4): 1.2492516
• Log P: 1.4624499
• 摩尔折射率: 132.5967 cm^3
• 极化性: 42.331993 Å^3
• 极化表面积: 79.1 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: 2
• Log P: 2.69
• LOG S: -2.67
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 6