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

• ChemBase编号: 565323
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(cn(nc1)c1ccccc1)C(Nc1nc(nc(c1)C1CCNCC1)C)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)NC(c1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C21H26N6/c1-15(18-13-23-27(14-18)19-6-4-3-5-7-19)24-21-12-20(25-16(2)26-21)17-8-10-22-11-9-17/h3-7,12-15,17,22H,8-11H2,1-2H3,(H,24,25,26)
• InChIKey: NEHJBQNITUAVCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-[1-(1-phenylpyrazol-4-yl)ethyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: 2-methyl-N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.444904
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3732561
• LogD (pH = 7.4): 0.586968
• Log P: 3.0853062
• 摩尔折射率: 110.2702 cm^3
• 极化性: 41.731354 Å^3
• 极化表面积: 67.66 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: 2.78
• LOG S: -3.21
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5