9-hydroxy-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 424596
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N1C(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2O)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C18H19N5O4/c1-10(2)14-20-16(27-21-14)12-5-3-7-22(12)17(25)11-9-19-15-13(24)6-4-8-23(15)18(11)26/h4,6,8-10,12,24H,3,5,7H2,1-2H3
• InChIKey: GDIXNZMTIBTSHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 9-hydroxy-3-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• 别名: 9-hydroxy-3-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.144324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9955057
• LogD (pH = 7.4): 1.9878514
• Log P: 1.9956043
• 摩尔折射率: 98.2542 cm^3
• 极化性: 35.794174 Å^3
• 极化表面积: 112.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.93
• 极化表面积: 113.83 Å^2
• 可自由旋转的化学键: 3