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

• ChemBase编号: 382489
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: N1(C(=O)c2oc3c(c2C)ccc(c3)OC)C(c2c([nH]cn2)CC1)c1ncccc1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCc2c(C1c1ccccn1)nc[nH]2
• InChI: InChI=1S/C22H20N4O3/c1-13-15-7-6-14(28-2)11-18(15)29-21(13)22(27)26-10-8-16-19(25-12-24-16)20(26)17-5-3-4-9-23-17/h3-7,9,11-12,20H,8,10H2,1-2H3,(H,24,25)
• InChIKey: YYUZNCJNKMSYTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.311932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8012707
• LogD (pH = 7.4): 2.218732
• Log P: 2.2293832
• 摩尔折射率: 107.3245 cm^3
• 极化性: 41.71689 Å^3
• 极化表面积: 84.25 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: 1
• Log P: 0.28
• LOG S: -2.28
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 3