N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxo-N-(propan-2-yl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 426825
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(Cc1nc(no1)CC)C(C)C
• Canonical SMILES: CCc1noc(n1)CN(C(=O)c1cnc2n(c1=O)cccc2)C(C)C
• InChI: InChI=1S/C17H19N5O3/c1-4-13-19-15(25-20-13)10-22(11(2)3)17(24)12-9-18-14-7-5-6-8-21(14)16(12)23/h5-9,11H,4,10H2,1-3H3
• InChIKey: BDVLDWWQYRJYJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxo-N-(propan-2-yl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-isopropyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-isopropyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.849603
• LogD (pH = 7.4): 1.8496033
• Log P: 1.8496033
• 摩尔折射率: 93.5934 cm^3
• 极化性: 34.011433 Å^3
• 极化表面积: 91.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.46
• LOG S: -1.3
• 极化表面积: 93.6 Å^2
• 可自由旋转的化学键: 3