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

• ChemBase编号: 454346
• 分子式: C15H19N7O4
• 平均质量: 361.35586
• 单一同位素质量: 361.14985212
• SMILES: C1(=C(NC(=O)NC1c1c(nc[nH]1)C)C)C(=O)NCCOc1nonc1C
• Canonical SMILES: O=C1NC(=C(C(N1)c1[nH]cnc1C)C(=O)NCCOc1nonc1C)C
• InChI: InChI=1S/C15H19N7O4/c1-7-10(12(20-15(24)19-7)11-8(2)17-6-18-11)13(23)16-4-5-25-14-9(3)21-26-22-14/h6,12H,4-5H2,1-3H3,(H,16,23)(H,17,18)(H2,19,20,24)
• InChIKey: YZNJQAHLLVDCFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.177353
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.9084125
• LogD (pH = 7.4): -2.2248888
• Log P: -2.1873758
• 摩尔折射率: 91.8867 cm^3
• 极化性: 33.58902 Å^3
• 极化表面积: 147.06 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: 7
• 质子供体: 4
• Log P: -0.48
• LOG S: -2.73
• 极化表面积: 147.06 Å^2
• 可自由旋转的化学键: 6