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

• ChemBase编号: 689551
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)c1nc(COC)ccc1)C2
• Canonical SMILES: COCc1cccc(n1)C(=O)N1CCc2c(C1)nc([nH]2)c1cccc(c1)OC
• InChI: InChI=1S/C21H22N4O3/c1-27-13-15-6-4-8-18(22-15)21(26)25-10-9-17-19(12-25)24-20(23-17)14-5-3-7-16(11-14)28-2/h3-8,11H,9-10,12-13H2,1-2H3,(H,23,24)
• InChIKey: PWDXRBBCRCCPOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.679011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.466169
• LogD (pH = 7.4): 1.6788253
• Log P: 1.6824269
• 摩尔折射率: 115.3533 cm^3
• 极化性: 40.622856 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.82
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 5