N-methyl-6-(2-methylpropyl)-2-oxo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-dihydropyrimidine-4-carboxamide

• ChemBase编号: 650409
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(nc(=O)[nH]c(c1)CC(C)C)C(=O)N(Cc1oc(nn1)c1ccccc1)C
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)N(Cc1nnc(o1)c1ccccc1)C)C
• InChI: InChI=1S/C19H21N5O3/c1-12(2)9-14-10-15(21-19(26)20-14)18(25)24(3)11-16-22-23-17(27-16)13-7-5-4-6-8-13/h4-8,10,12H,9,11H2,1-3H3,(H,20,21,26)
• InChIKey: MSBOAOKDYPZPFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-(2-methylpropyl)-2-oxo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-dihydropyrimidine-4-carboxamide
• IUPAC传统名: N-methyl-6-(2-methylpropyl)-2-oxo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1H-pyrimidine-4-carboxamide
• 别名: 6-isobutyl-N-methyl-2-oxo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-dihydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.627789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.469676
• LogD (pH = 7.4): 1.467435
• Log P: 1.4697047
• 摩尔折射率: 112.4253 cm^3
• 极化性: 38.16863 Å^3
• 极化表面积: 100.69 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: 6
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.83
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 6