N,6-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-oxo-4-(2-phenylethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 517906
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C1(=C(NC(=O)NC1CCc1ccccc1)C)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: O=C1NC(CCc2ccccc2)C(=C(N1)C)C(=O)N(Cc1nccn1C)C
• InChI: InChI=1S/C20H25N5O2/c1-14-18(19(26)25(3)13-17-21-11-12-24(17)2)16(23-20(27)22-14)10-9-15-7-5-4-6-8-15/h4-8,11-12,16H,9-10,13H2,1-3H3,(H2,22,23,27)
• InChIKey: QYMAAGCKOOCYFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-oxo-4-(2-phenylethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-2-oxo-6-(2-phenylethyl)-3,6-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N,6-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-oxo-4-(2-phenylethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.7376375
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.23202546
• LogD (pH = 7.4): 0.76307917
• Log P: 0.780752
• 摩尔折射率: 104.6789 cm^3
• 极化性: 39.49924 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.29
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6