N-[(1-benzylpyrrolidin-3-yl)methyl]-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide

• ChemBase编号: 314469
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c(=O)[nH]c(cc1C(=O)NCC1CN(Cc2ccccc2)CC1)CC(C)C
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)NCC1CCN(C1)Cc1ccccc1)C
• InChI: InChI=1S/C21H28N4O2/c1-15(2)10-18-11-19(24-21(27)23-18)20(26)22-12-17-8-9-25(14-17)13-16-6-4-3-5-7-16/h3-7,11,15,17H,8-10,12-14H2,1-2H3,(H,22,26)(H,23,24,27)
• InChIKey: VLOGTGVKXWOYNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpyrrolidin-3-yl)methyl]-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(1-benzylpyrrolidin-3-yl)methyl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
• 别名: N-[(1-benzylpyrrolidin-3-yl)methyl]-6-isobutyl-2-oxo-1,2-dihydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.751418
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0126358
• LogD (pH = 7.4): 0.50989956
• Log P: 1.7975942
• 摩尔折射率: 107.7437 cm^3
• 极化性: 40.92053 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.53
• LOG S: -4.05
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7