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

• ChemBase编号: 403848
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: c1(c(=O)n2c(nc1)cc(cc2)C)C(=O)N(Cc1cc(SC)ccc1)C(C)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1cnc2n(c1=O)ccc(c2)C)C(C)C
• InChI: InChI=1S/C21H23N3O2S/c1-14(2)24(13-16-6-5-7-17(11-16)27-4)21(26)18-12-22-19-10-15(3)8-9-23(19)20(18)25/h5-12,14H,13H2,1-4H3
• InChIKey: SURGTQAESJXENE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-4-oxo-N-(propan-2-yl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-isopropyl-8-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-isopropyl-8-methyl-N-[3-(methylthio)benzyl]-4-oxo-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): 3.135153
• LogD (pH = 7.4): 3.1351533
• Log P: 3.1351533
• 摩尔折射率: 111.4399 cm^3
• 极化性: 41.952877 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -2.52
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 3