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

• ChemBase编号: 361812
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)C1=C(C)NC(=O)NC1c1cccnc1)C
• InChI: InChI=1S/C19H24N6O2/c1-12(2)10-25-11-21-8-15(25)9-22-18(26)16-13(3)23-19(27)24-17(16)14-5-4-6-20-7-14/h4-8,11-12,17H,9-10H2,1-3H3,(H,22,26)(H2,23,24,27)
• InChIKey: BAYHKWXZQFZXBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.548232
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8418487
• LogD (pH = 7.4): -0.3360969
• Log P: -0.3026885
• 摩尔折射率: 102.564 cm^3
• 极化性: 38.611702 Å^3
• 极化表面积: 100.94 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: 4
• 质子供体: 3
• Log P: 0.44
• LOG S: -0.96
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 6