2-methoxy-4-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyridine

• ChemBase编号: 511324
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)c1cc(ncc1)OC)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)c1ccnc(c1)OC
• InChI: InChI=1S/C20H20N4O3/c1-26-15-5-3-4-13(10-15)19-22-16-7-9-24(12-17(16)23-19)20(25)14-6-8-21-18(11-14)27-2/h3-6,8,10-11H,7,9,12H2,1-2H3,(H,22,23)
• InChIKey: WZDXQQVHBSMHLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.679023
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5598254
• LogD (pH = 7.4): 1.7725121
• Log P: 1.7761142
• 摩尔折射率: 111.4571 cm^3
• 极化性: 38.771 Å^3
• 极化表面积: 80.34 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: 1
• Log P: 2.14
• LOG S: -3.68
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 4