3-[5-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]phenol

• ChemBase编号: 438476
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(nc(n2c1cccc2)C)CN1C(c2c([nH]cn2)CC1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1nc[nH]2)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C21H21N5O/c1-14-24-18(19-7-2-3-9-26(14)19)12-25-10-8-17-20(23-13-22-17)21(25)15-5-4-6-16(27)11-15/h2-7,9,11,13,21,27H,8,10,12H2,1H3,(H,22,23)
• InChIKey: OJUZIWIAXWGCBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]phenol
• IUPAC传统名: 3-[5-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]phenol
• 别名: 3-{5-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.394096
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6022036
• LogD (pH = 7.4): 1.1172003
• Log P: 1.4388499
• 摩尔折射率: 105.4794 cm^3
• 极化性: 40.409016 Å^3
• 极化表面积: 69.45 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: 2
• Log P: 0.84
• LOG S: -0.95
• 极化表面积: 69.45 Å^2
• 可自由旋转的化学键: 3