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

• ChemBase编号: 846099
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: n1c([nH]c2c1CN(Cc1sc(cc1)C1OCCCC1)CC2)c1cnccc1
• Canonical SMILES: C1CCC(OC1)c1ccc(s1)CN1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C21H24N4OS/c1-2-11-26-19(5-1)20-7-6-16(27-20)13-25-10-8-17-18(14-25)24-21(23-17)15-4-3-9-22-12-15/h3-4,6-7,9,12,19H,1-2,5,8,10-11,13-14H2,(H,23,24)
• InChIKey: OVGVJMVSJLAGHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.965883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7054098
• LogD (pH = 7.4): 2.8846858
• Log P: 2.9716344
• 摩尔折射率: 117.9414 cm^3
• 极化性: 42.006878 Å^3
• 极化表面积: 54.04 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: 2.29
• LOG S: -2.92
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4