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

• ChemBase编号: 658532
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1C(c2c([nH]cn2)CC1)c1cnccc1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCc2c(C1c1cccnc1)nc[nH]2
• InChI: InChI=1S/C22H23N5O/c1-14-17-10-16(28-2)5-6-18(17)26-20(14)12-27-9-7-19-21(25-13-24-19)22(27)15-4-3-8-23-11-15/h3-6,8,10-11,13,22,26H,7,9,12H2,1-2H3,(H,24,25)
• InChIKey: GSBLEFLXUJOWHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938242
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5654137
• LogD (pH = 7.4): 2.3752835
• Log P: 2.426576
• 摩尔折射率: 109.6128 cm^3
• 极化性: 43.01295 Å^3
• 极化表面积: 69.83 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: 2
• Log P: 1.25
• LOG S: -0.68
• 极化表面积: 69.83 Å^2
• 可自由旋转的化学键: 4