methyl 5-({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate

• ChemBase编号: 315146
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)OC)Cc1c(OCC(=C)C)c(OC)ccc1
• Canonical SMILES: COC(=O)C1Cc2nc[nH]c2CN1Cc1cccc(c1OCC(=C)C)OC
• InChI: InChI=1S/C20H25N3O4/c1-13(2)11-27-19-14(6-5-7-18(19)25-3)9-23-10-16-15(21-12-22-16)8-17(23)20(24)26-4/h5-7,12,17H,1,8-11H2,2-4H3,(H,21,22)
• InChIKey: GIQLILFEKIJWPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate
• IUPAC传统名: methyl 5-({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate
• 别名: methyl 5-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]benzyl}-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.308312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3867322
• LogD (pH = 7.4): 1.9820088
• Log P: 2.005461
• 摩尔折射率: 101.7475 cm^3
• 极化性: 39.66953 Å^3
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.78
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 8