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

• ChemBase编号: 534524
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: C1(=C(NC(=O)NC1c1c(nc[nH]1)C)C)C(=O)NCc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)C1=C(C)NC(=O)NC1c1[nH]cnc1C)C
• InChI: InChI=1S/C18H24N6O3/c1-9(2)5-13-6-12(24-27-13)7-19-17(25)14-10(3)22-18(26)23-16(14)15-11(4)20-8-21-15/h6,8-9,16H,5,7H2,1-4H3,(H,19,25)(H,20,21)(H2,22,23,26)
• InChIKey: COSGKGWXHDNQEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.275336
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.2429739
• LogD (pH = 7.4): -0.5594476
• Log P: -0.52193636
• 摩尔折射率: 100.4146 cm^3
• 极化性: 37.322067 Å^3
• 极化表面积: 124.94 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: 5
• 质子供体: 4
• Log P: 0.77
• LOG S: -2.57
• 极化表面积: 124.94 Å^2
• 可自由旋转的化学键: 6