N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 709973
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(C(c1nc(sc1C)C)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1cnc2n(c1=O)cccc2)C)C)C
• InChI: InChI=1S/C17H18N4O2S/c1-10(15-11(2)24-12(3)19-15)20(4)16(22)13-9-18-14-7-5-6-8-21(14)17(13)23/h5-10H,1-4H3
• InChIKey: KSQGWHKDNZPDAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-4-oxo-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): 1.564863
• LogD (pH = 7.4): 1.568105
• Log P: 1.5681465
• 摩尔折射率: 93.9087 cm^3
• 极化性: 34.72262 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.15
• LOG S: -3.14
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 3