3-[5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine

• ChemBase编号: 641167
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(C(=O)N2C(c3c([nH]cn3)CC2)c2cnccc2)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)N1CCc2c(C1c1cccnc1)nc[nH]2
• InChI: InChI=1S/C22H20N4O2/c1-13-5-6-18-16(10-13)14(2)21(28-18)22(27)26-9-7-17-19(25-12-24-17)20(26)15-4-3-8-23-11-15/h3-6,8,10-12,20H,7,9H2,1-2H3,(H,24,25)
• InChIKey: MZBZQIUWZBTQSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine
• IUPAC传统名: 3-[5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine
• 别名: 5-[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-4-(3-pyridinyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.331864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0126882
• LogD (pH = 7.4): 2.502412
• Log P: 2.5146258
• 摩尔折射率: 106.2745 cm^3
• 极化性: 40.963196 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -1.39
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2