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

• ChemBase编号: 464691
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: N1(C(=O)C(N2CCCC2)c2cnccc2)Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H21N5O/c23-17(22-9-5-14-15(11-22)20-12-19-14)16(21-7-1-2-8-21)13-4-3-6-18-10-13/h3-4,6,10,12,16H,1-2,5,7-9,11H2,(H,19,20)
• InChIKey: JYFKNULEAQRGIW-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-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethanone
• 别名: 5-[pyridin-3-yl(pyrrolidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4844494
• LogD (pH = 7.4): -0.4217034
• Log P: -0.14822012
• 摩尔折射率: 87.773 cm^3
• 极化性: 33.68201 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -1.54
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3