6-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 829308
• 分子式: C14H11N3O2S2
• 平均质量: 317.38604
• 单一同位素质量: 317.02926861
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N1Cc2c(scc2)CC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)ccs2)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C14H11N3O2S2/c18-12(16-3-1-11-9(8-16)2-5-20-11)10-7-15-14-17(13(10)19)4-6-21-14/h2,4-7H,1,3,8H2
• InChIKey: FYJXJELKTHJDJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 6-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 6-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylcarbonyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7921094
• LogD (pH = 7.4): 1.7921094
• Log P: 1.7921094
• 摩尔折射率: 82.4277 cm^3
• 极化性: 31.018059 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.5
• LOG S: -2.4
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 1