4,6-dimethyl-2-oxo-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 613500
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCc1c(CN2C(=O)CCC2)cccc1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCc1ccccc1CN1CCCC1=O
• InChI: InChI=1S/C19H24N4O3/c1-12-17(13(2)22-19(26)21-12)18(25)20-10-14-6-3-4-7-15(14)11-23-9-5-8-16(23)24/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,20,25)(H2,21,22,26)
• InChIKey: HLITUVBVNQFUGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-oxo-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4,6-dimethyl-2-oxo-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 4,6-dimethyl-2-oxo-N-{2-[(2-oxopyrrolidin-1-yl)methyl]benzyl}-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.729469
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.32689798
• LogD (pH = 7.4): -0.32689932
• Log P: -0.3268975
• 摩尔折射率: 99.0929 cm^3
• 极化性: 37.346733 Å^3
• 极化表面积: 90.54 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: 3
• Log P: 0.77
• LOG S: -2.46
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 5