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

• ChemBase编号: 745721
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)NCc1c(n2cncc2)cccc1
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccnc1)C(=O)NCc1ccccc1n1ccnc1)C
• InChI: InChI=1S/C21H20N6O2/c1-14-18(19(26-21(29)25-14)16-6-4-8-22-11-16)20(28)24-12-15-5-2-3-7-17(15)27-10-9-23-13-27/h2-11,13,19H,12H2,1H3,(H,24,28)(H2,25,26,29)
• InChIKey: DNDSDDMEGBBASA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.621781
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.34774607
• LogD (pH = 7.4): 0.15770838
• Log P: 0.19096564
• 摩尔折射率: 119.0392 cm^3
• 极化性: 41.57687 Å^3
• 极化表面积: 100.94 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: 4
• 质子供体: 3
• Log P: 1.22
• LOG S: -1.77
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 5