N-[2-(dimethylamino)-1-phenylethyl]-N-methyl-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

• ChemBase编号: 446172
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N(C(CN(C)C)c1ccccc1)C
• Canonical SMILES: CN(CC(N(C(=O)c1cc(=O)nc2n1ccs2)C)c1ccccc1)C
• InChI: InChI=1S/C18H20N4O2S/c1-20(2)12-15(13-7-5-4-6-8-13)21(3)17(24)14-11-16(23)19-18-22(14)9-10-25-18/h4-11,15H,12H2,1-3H3
• InChIKey: QXEMZAZBXRRUDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-1-phenylethyl]-N-methyl-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-1-phenylethyl]-N-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• 别名: N-[2-(dimethylamino)-1-phenylethyl]-N-methyl-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2643512
• LogD (pH = 7.4): 1.3413216
• Log P: 1.6554312
• 摩尔折射率: 101.2361 cm^3
• 极化性: 38.24763 Å^3
• 极化表面积: 56.22 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: 0
• Log P: 1.04
• LOG S: -2.69
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 5