4-(2-amino-6-methylpyrimidin-4-yl)-N-(1-cyclohexyl-1H-pyrazol-5-yl)piperazine-1-carboxamide

• ChemBase编号: 350932
• 分子式: C19H28N8O
• 平均质量: 384.47862
• 单一同位素质量: 384.23860756
• SMILES: c1(NC(=O)N2CCN(c3nc(nc(c3)C)N)CC2)n(ncc1)C1CCCCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(n1)N)Nc1ccnn1C1CCCCC1
• InChI: InChI=1S/C19H28N8O/c1-14-13-17(23-18(20)22-14)25-9-11-26(12-10-25)19(28)24-16-7-8-21-27(16)15-5-3-2-4-6-15/h7-8,13,15H,2-6,9-12H2,1H3,(H,24,28)(H2,20,22,23)
• InChIKey: PATANCRVAZHDDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-amino-6-methylpyrimidin-4-yl)-N-(1-cyclohexyl-1H-pyrazol-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(2-amino-6-methylpyrimidin-4-yl)-N-(2-cyclohexylpyrazol-3-yl)piperazine-1-carboxamide
• 别名: 4-(2-amino-6-methylpyrimidin-4-yl)-N-(1-cyclohexyl-1H-pyrazol-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.206943
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.19352733
• LogD (pH = 7.4): 1.3410325
• Log P: 2.0316017
• 摩尔折射率: 121.3263 cm^3
• 极化性: 40.070595 Å^3
• 极化表面积: 105.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.39
• 极化表面积: 105.2 Å^2
• 可自由旋转的化学键: 3