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

• ChemBase编号: 339893
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c12n(ncc1CN1C(c3c([nH]cn3)CC1)c1cc(O)ccc1)c(cc(n2)C)C
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1nc[nH]2)Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C21H22N6O/c1-13-8-14(2)27-21(25-13)16(10-24-27)11-26-7-6-18-19(23-12-22-18)20(26)15-4-3-5-17(28)9-15/h3-5,8-10,12,20,28H,6-7,11H2,1-2H3,(H,22,23)
• InChIKey: XYPLMLMVIHPQKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]phenol
• IUPAC传统名: 3-[5-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]phenol
• 别名: 3-{5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-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: 9.385563
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1547939
• LogD (pH = 7.4): 1.9239644
• Log P: 1.9768281
• 摩尔折射率: 118.739 cm^3
• 极化性: 40.59427 Å^3
• 极化表面积: 82.34 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: 5
• 质子供体: 2
• Log P: 0.72
• LOG S: -0.96
• 极化表面积: 82.34 Å^2
• 可自由旋转的化学键: 3