7-chloro-2-({2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 709134
• 分子式: C18H20ClN5O2
• 平均质量: 373.8367
• 单一同位素质量: 373.13055259
• SMILES: n12c(nc(cc1=O)CN1C(c3nc(no3)C(C)C)CCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2n(c1)c(=O)cc(n2)CN1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C18H20ClN5O2/c1-11(2)17-21-18(26-22-17)14-4-3-7-23(14)10-13-8-16(25)24-9-12(19)5-6-15(24)20-13/h5-6,8-9,11,14H,3-4,7,10H2,1-2H3
• InChIKey: YPGUKEFOCPVWIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-2-({2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 7-chloro-2-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}pyrido[1,2-a]pyrimidin-4-one
• 别名: 7-chloro-2-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6792176
• LogD (pH = 7.4): 3.2894244
• Log P: 3.3068113
• 摩尔折射率: 102.4027 cm^3
• 极化性: 37.2668 Å^3
• 极化表面积: 74.83 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: 0
• Log P: 1.74
• LOG S: -3.41
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 4