N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide

• ChemBase编号: 698052
• 分子式: C26H38N4O2
• 平均质量: 438.60552
• 单一同位素质量: 438.29947648
• SMILES: c1(nc(=O)[nH]c(c1)CC(C)C)C(=O)N(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCN(C(=O)c1cc(CC(C)C)[nH]c(=O)n1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C26H38N4O2/c1-5-30(25(31)24-17-23(16-19(2)3)27-26(32)28-24)18-21-10-13-29(14-11-21)15-12-22-9-7-6-8-20(22)4/h6-9,17,19,21H,5,10-16,18H2,1-4H3,(H,27,28,32)
• InChIKey: PRGQBOGTNCRYGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
• 别名: N-ethyl-6-isobutyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-2-oxo-1,2-dihydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.790574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7199673
• LogD (pH = 7.4): 2.1622164
• Log P: 3.4982684
• 摩尔折射率: 131.885 cm^3
• 极化性: 49.980274 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.62
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7