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

• ChemBase编号: 444186
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: n1(ncc(c1)c1nc(ncc1)NCCC1(CCN(CC1)C)O)c1c(C)cccc1
• Canonical SMILES: CN1CCC(CC1)(O)CCNc1nccc(n1)c1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C22H28N6O/c1-17-5-3-4-6-20(17)28-16-18(15-25-28)19-7-11-23-21(26-19)24-12-8-22(29)9-13-27(2)14-10-22/h3-7,11,15-16,29H,8-10,12-14H2,1-2H3,(H,23,24,26)
• InChIKey: AOYVTXXSWUIBHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.611894
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9219876
• LogD (pH = 7.4): 0.7629365
• Log P: 2.1540477
• 摩尔折射率: 117.5276 cm^3
• 极化性: 45.653027 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: 3.01
• LOG S: -3.62
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 6