5-ethyl-2-methyl-N-[1-(4-methylbenzoyl)piperidin-4-yl]pyrimidin-4-amine

• ChemBase编号: 740424
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(nc(ncc1CC)C)NC1CCN(C(=O)c2ccc(cc2)C)CC1
• Canonical SMILES: CCc1cnc(nc1NC1CCN(CC1)C(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C20H26N4O/c1-4-16-13-21-15(3)22-19(16)23-18-9-11-24(12-10-18)20(25)17-7-5-14(2)6-8-17/h5-8,13,18H,4,9-12H2,1-3H3,(H,21,22,23)
• InChIKey: MBVBDFKSNZEXPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-N-[1-(4-methylbenzoyl)piperidin-4-yl]pyrimidin-4-amine
• IUPAC传统名: 5-ethyl-2-methyl-N-[1-(4-methylbenzoyl)piperidin-4-yl]pyrimidin-4-amine
• 别名: 5-ethyl-2-methyl-N-[1-(4-methylbenzoyl)piperidin-4-yl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.509416
• LogD (pH = 7.4): 3.2101905
• Log P: 3.2344332
• 摩尔折射率: 102.9302 cm^3
• 极化性: 37.713528 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.23
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4