1-[2-amino-6-(propan-2-yl)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 778097
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1c(cc(nc1N)C(C)C)N1CCC(C(=O)NCc2ccc(cc2)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1cc(nc(n1)N)C(C)C)NCc1ccc(cc1)C
• InChI: InChI=1S/C21H29N5O/c1-14(2)18-12-19(25-21(22)24-18)26-10-8-17(9-11-26)20(27)23-13-16-6-4-15(3)5-7-16/h4-7,12,14,17H,8-11,13H2,1-3H3,(H,23,27)(H2,22,24,25)
• InChIKey: WFBFPFZVRBFSKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-6-(propan-2-yl)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(2-amino-6-isopropylpyrimidin-4-yl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-6-isopropylpyrimidin-4-yl)-N-(4-methylbenzyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.216828
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9531927
• LogD (pH = 7.4): 3.238267
• Log P: 3.704728
• 摩尔折射率: 110.6583 cm^3
• 极化性: 40.985176 Å^3
• 极化表面积: 84.14 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: 3
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.89
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5