5-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

• ChemBase编号: 426616
• 分子式: C16H15N3O2S2
• 平均质量: 345.4392
• 单一同位素质量: 345.06056874
• SMILES: n12c(=O)c(cnc1scc2)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1cnc2n(c1=O)ccs2)NCc1csc2c1CCCC2
• InChI: InChI=1S/C16H15N3O2S2/c20-14(12-8-18-16-19(15(12)21)5-6-22-16)17-7-10-9-23-13-4-2-1-3-11(10)13/h5-6,8-9H,1-4,7H2,(H,17,20)
• InChIKey: GEIXRHGMPRJPKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC传统名: 5-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• 别名: 5-oxo-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.79275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.980799
• LogD (pH = 7.4): 2.980799
• Log P: 2.980799
• 摩尔折射率: 91.7472 cm^3
• 极化性: 34.52366 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.5
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 3