N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-oxo-N-propyl-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 389551
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)c1cnc2n(c1=O)cccc2)Cc1nccn1C
• InChI: InChI=1S/C17H19N5O2/c1-3-8-21(12-15-18-7-10-20(15)2)16(23)13-11-19-14-6-4-5-9-22(14)17(13)24/h4-7,9-11H,3,8,12H2,1-2H3
• InChIKey: MZJAZDIHGXHVHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-oxo-N-propyl-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-4-oxo-N-propylpyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-oxo-N-propyl-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -6.850442E-4
• LogD (pH = 7.4): 0.53023434
• Log P: 0.54789484
• 摩尔折射率: 91.6827 cm^3
• 极化性: 33.824703 Å^3
• 极化表面积: 70.8 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: 4
• 质子供体: 0
• Log P: -0.55
• LOG S: -2.42
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 5