1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethan-1-one

• ChemBase编号: 539372
• 分子式: C14H22N4OS
• 平均质量: 294.41568
• 单一同位素质量: 294.15143234
• SMILES: c12c([nH]cn1)CCN(C2)C(=O)CSCCN1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)CSCCN1CCCC1
• InChI: InChI=1S/C14H22N4OS/c19-14(10-20-8-7-17-4-1-2-5-17)18-6-3-12-13(9-18)16-11-15-12/h11H,1-10H2,(H,15,16)
• InChIKey: GWZOFZCFOCOQTI-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-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethanone
• 别名: 5-{[(2-pyrrolidin-1-ylethyl)thio]acetyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.048086
• LogD (pH = 7.4): -1.8846323
• Log P: -0.38594186
• 摩尔折射率: 82.8455 cm^3
• 极化性: 31.742535 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.18
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5