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

• ChemBase编号: 737382
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: c1(=O)n2c(ncc1C(=O)NCCCSC)cccc2C
• Canonical SMILES: CSCCCNC(=O)c1cnc2n(c1=O)c(C)ccc2
• InChI: InChI=1S/C14H17N3O2S/c1-10-5-3-6-12-16-9-11(14(19)17(10)12)13(18)15-7-4-8-20-2/h3,5-6,9H,4,7-8H2,1-2H3,(H,15,18)
• InChIKey: REDCXFNXCHCPAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[3-(methylsulfanyl)propyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-methyl-N-[3-(methylsulfanyl)propyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: 6-methyl-N-[3-(methylthio)propyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.199497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7523513
• LogD (pH = 7.4): 0.7523518
• Log P: 0.7523519
• 摩尔折射率: 83.3787 cm^3
• 极化性: 30.550194 Å^3
• 极化表面积: 61.77 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: 1
• Log P: 0.73
• LOG S: -1.95
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 5