2-methyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 490998
• 分子式: C13H16N4OS2
• 平均质量: 308.42234
• 单一同位素质量: 308.07655315
• SMILES: c1(nc(sc1)C)C(=O)NCCc1n2c(=NCCC2)sc1
• Canonical SMILES: Cc1nc(cs1)C(=O)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C13H16N4OS2/c1-9-16-11(8-19-9)12(18)14-5-3-10-7-20-13-15-4-2-6-17(10)13/h7-8H,2-6H2,1H3,(H,14,18)
• InChIKey: MDPWEIRBTFSYEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1,3-thiazole-4-carboxamide
• 别名: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.643422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.96848065
• LogD (pH = 7.4): 0.2826828
• Log P: 0.39889407
• 摩尔折射率: 83.3535 cm^3
• 极化性: 30.749767 Å^3
• 极化表面积: 57.59 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: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.32
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 4