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

• ChemBase编号: 700406
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)NCCc1nc(on1)C(C)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccnc1)C(=O)NCCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C18H22N6O3/c1-10(2)17-22-13(24-27-17)6-8-20-16(25)14-11(3)21-18(26)23-15(14)12-5-4-7-19-9-12/h4-5,7,9-10,15H,6,8H2,1-3H3,(H,20,25)(H2,21,23,26)
• InChIKey: GXIPASHWYWEQIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.300348
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.19000672
• LogD (pH = 7.4): 0.25350365
• Log P: 0.2543966
• 摩尔折射率: 99.5591 cm^3
• 极化性: 36.96703 Å^3
• 极化表面积: 122.04 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: 3
• Log P: 0.3
• LOG S: -2.17
• 极化表面积: 122.04 Å^2
• 可自由旋转的化学键: 6