1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one

• ChemBase编号: 795014
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: c12=NCCCn1c(CC(=O)N1Cc3c([nH]cn3)CC1)cs2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)Cc1csc2=NCCCn12
• InChI: InChI=1S/C14H17N5OS/c20-13(18-5-2-11-12(7-18)17-9-16-11)6-10-8-21-14-15-3-1-4-19(10)14/h8-9H,1-7H2,(H,16,17)
• InChIKey: KIEKEMNVVOMYBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one
• IUPAC传统名: 1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethanone
• 别名: 3-[2-oxo-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine

理论计算性质

JChem

• 极化性: 31.155214 Å^3
• 极化表面积: 64.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.444837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.716686
• LogD (pH = 7.4): -1.0367721
• Log P: -0.930742
• 摩尔折射率: 83.8892 cm^3

Provided by Chembridge

• 极化表面积: 64.59 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.52