6-(2-methylpropyl)-2-oxo-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2-dihydropyrimidine-4-carboxamide

• ChemBase编号: 644125
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(nc(on1)CCNC(=O)c1nc(=O)[nH]c(c1)CC(C)C)c1ncccc1
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)NCCc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C18H20N6O3/c1-11(2)9-12-10-14(22-18(26)21-12)17(25)20-8-6-15-23-16(24-27-15)13-5-3-4-7-19-13/h3-5,7,10-11H,6,8-9H2,1-2H3,(H,20,25)(H,21,22,26)
• InChIKey: VTUZANAPXDIVDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.627925
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0694706
• LogD (pH = 7.4): 2.0671597
• Log P: 2.0695004
• 摩尔折射率: 109.6991 cm^3
• 极化性: 37.310028 Å^3
• 极化表面积: 122.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.21
• 极化表面积: 126.66 Å^2
• 可自由旋转的化学键: 7