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

• ChemBase编号: 372609
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12C(N(Cc3nc(ncc3)C(C)C)CCc1[nH]cn2)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1nc[nH]2)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C20H23N5O/c1-13(2)20-21-8-6-15(24-20)11-25-9-7-17-18(23-12-22-17)19(25)14-4-3-5-16(26)10-14/h3-6,8,10,12-13,19,26H,7,9,11H2,1-2H3,(H,22,23)
• InChIKey: QLXCWXBYINEWLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)phenol
• IUPAC传统名: 3-{5-[(2-isopropylpyrimidin-4-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol
• 别名: 3-{5-[(2-isopropylpyrimidin-4-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: 9.385479
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0233464
• LogD (pH = 7.4): 2.8085108
• Log P: 2.8579803
• 摩尔折射率: 101.2501 cm^3
• 极化性: 38.667152 Å^3
• 极化表面积: 77.93 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: 5
• 质子供体: 2
• Log P: 0.31
• LOG S: -1.43
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 4