2-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)-4,6-dimethoxypyrimidine

• ChemBase编号: 482292
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: N1(C(=O)c2ccc(c3nc(cc(n3)OC)OC)cc2)Cc2c([nH]cn2)CC1
• Canonical SMILES: COc1cc(OC)nc(n1)c1ccc(cc1)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C19H19N5O3/c1-26-16-9-17(27-2)23-18(22-16)12-3-5-13(6-4-12)19(25)24-8-7-14-15(10-24)21-11-20-14/h3-6,9,11H,7-8,10H2,1-2H3,(H,20,21)
• InChIKey: NIXNBTRFYHURDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)-4,6-dimethoxypyrimidine
• IUPAC传统名: 2-(4-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)-4,6-dimethoxypyrimidine
• 别名: 5-[4-(4,6-dimethoxypyrimidin-2-yl)benzoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444684
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3436062
• LogD (pH = 7.4): 1.8956668
• Log P: 1.9129233
• 摩尔折射率: 110.9013 cm^3
• 极化性: 37.90719 Å^3
• 极化表面积: 93.23 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: 6
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.33
• 极化表面积: 93.23 Å^2
• 可自由旋转的化学键: 4