N-methyl-7-oxo-N-[2-(pyridin-2-yl)ethyl]-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

• ChemBase编号: 693072
• 分子式: C15H14N4O2S
• 平均质量: 314.36226
• 单一同位素质量: 314.08374671
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: O=c1nc2sccn2c(c1)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C15H14N4O2S/c1-18(7-5-11-4-2-3-6-16-11)14(21)12-10-13(20)17-15-19(12)8-9-22-15/h2-4,6,8-10H,5,7H2,1H3
• InChIKey: HKKWLMZEKFWVAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-7-oxo-N-[2-(pyridin-2-yl)ethyl]-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-7-oxo-N-[2-(pyridin-2-yl)ethyl]-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• 别名: N-methyl-7-oxo-N-(2-pyridin-2-ylethyl)-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): 0.6338587
• LogD (pH = 7.4): 0.67724735
• Log P: 0.67783177
• 摩尔折射率: 85.5671 cm^3
• 极化性: 32.161133 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.21
• LOG S: -1.32
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 4