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

• ChemBase编号: 702424
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1cnc2n(c1=O)cccc2)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C16H17N5O3/c1-10(2)14-18-12(19-24-14)9-20(3)15(22)11-8-17-13-6-4-5-7-21(13)16(11)23/h4-8,10H,9H2,1-3H3
• InChIKey: HBRDSEVDEGVTJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-oxo-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-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): 1.6259861
• LogD (pH = 7.4): 1.6259862
• Log P: 1.6259862
• 摩尔折射率: 89.0005 cm^3
• 极化性: 32.18209 Å^3
• 极化表面积: 91.9 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: -0.15
• LOG S: -2.77
• 极化表面积: 93.6 Å^2
• 可自由旋转的化学键: 4