2-methyl-5-{2-oxo-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 719847
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)Cc2c(=O)[nH]c(nc2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H19N5O3/c1-12-20-11-14(18(26)21-12)10-16(25)24-9-5-8-15(24)19-22-17(23-27-19)13-6-3-2-4-7-13/h2-4,6-7,11,15H,5,8-10H2,1H3,(H,20,21,26)
• InChIKey: BTVWCKRFXQWXBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{2-oxo-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-5-{2-oxo-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethyl}-3H-pyrimidin-4-one
• 别名: 2-methyl-5-{2-oxo-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]ethyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.235146
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5965405
• LogD (pH = 7.4): 1.5908731
• Log P: 1.596629
• 摩尔折射率: 108.8419 cm^3
• 极化性: 37.44675 Å^3
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.08
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 4