N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 671771
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NCC(c1c(ccs1)C)N(C)C
• Canonical SMILES: CN(C(c1sccc1C)CNC(=O)c1cnc2n(c1=O)cccc2)C
• InChI: InChI=1S/C18H20N4O2S/c1-12-7-9-25-16(12)14(21(2)3)11-20-17(23)13-10-19-15-6-4-5-8-22(15)18(13)24/h4-10,14H,11H2,1-3H3,(H,20,23)
• InChIKey: FXRGPZWSVZKMCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.087571
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.92426205
• LogD (pH = 7.4): 0.8486444
• Log P: 1.7712303
• 摩尔折射率: 99.9553 cm^3
• 极化性: 37.181614 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 1.46
• LOG S: -3.05
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 5