1-(4-{[4-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 481234
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: c12C(N(Cc3cc(sc3)C(=O)C)CCc1[nH]cn2)c1cnccc1
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCc2c(C1c1cccnc1)nc[nH]2
• InChI: InChI=1S/C18H18N4OS/c1-12(23)16-7-13(10-24-16)9-22-6-4-15-17(21-11-20-15)18(22)14-3-2-5-19-8-14/h2-3,5,7-8,10-11,18H,4,6,9H2,1H3,(H,20,21)
• InChIKey: ZXOWEDUPSLBWJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-{4-[(4-pyridin-3-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)methyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 12.933721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75209695
• LogD (pH = 7.4): 1.478801
• Log P: 1.5225916
• 摩尔折射率: 94.4371 cm^3
• 极化性: 35.91229 Å^3
• 极化表面积: 61.88 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: 1
• Log P: -0.02
• LOG S: -0.35
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4