N-{[4-(methylsulfanyl)phenyl]methyl}-4-oxo-N-propyl-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 677716
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(Cc1ccc(SC)cc1)CCC
• Canonical SMILES: CCCN(C(=O)c1cnc2n(c1=O)cccc2)Cc1ccc(cc1)SC
• InChI: InChI=1S/C20H21N3O2S/c1-3-11-22(14-15-7-9-16(26-2)10-8-15)19(24)17-13-21-18-6-4-5-12-23(18)20(17)25/h4-10,12-13H,3,11,14H2,1-2H3
• InChIKey: JPBMKWOLBXFKPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(methylsulfanyl)phenyl]methyl}-4-oxo-N-propyl-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[4-(methylsulfanyl)phenyl]methyl}-4-oxo-N-propylpyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[4-(methylthio)benzyl]-4-oxo-N-propyl-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.997739
• LogD (pH = 7.4): 2.9977396
• Log P: 2.9977396
• 摩尔折射率: 107.2631 cm^3
• 极化性: 40.110783 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.73
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 6