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

• ChemBase编号: 407431
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)NCc1nc2c([nH]1)ccc(c2)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccnc1)C(=O)NCc1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C20H20N6O2/c1-11-5-6-14-15(8-11)25-16(24-14)10-22-19(27)17-12(2)23-20(28)26-18(17)13-4-3-7-21-9-13/h3-9,18H,10H2,1-2H3,(H,22,27)(H,24,25)(H2,23,26,28)
• InChIKey: KUISBPRNZUAOHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.684435
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.03769002
• LogD (pH = 7.4): 0.29478887
• Log P: 0.30064717
• 摩尔折射率: 104.3695 cm^3
• 极化性: 40.568184 Å^3
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.41
• LOG S: -1.85
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 4