4-{1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-methylpropan-2-yl}morpholine

• ChemBase编号: 419994
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)CC(N1CCOCC1)(C)C
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C21H30N4O2/c1-21(2,25-10-12-27-13-11-25)15-24-9-8-18-19(14-24)23-20(22-18)16-4-6-17(26-3)7-5-16/h4-7H,8-15H2,1-3H3,(H,22,23)
• InChIKey: CBJQGAYUVNGXIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-methylpropan-2-yl}morpholine
• IUPAC传统名: 4-{1-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-methylpropan-2-yl}morpholine
• 别名: 2-(4-methoxyphenyl)-5-(2-methyl-2-morpholin-4-ylpropyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.324265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.73934263
• LogD (pH = 7.4): 1.3751802
• Log P: 1.9732274
• 摩尔折射率: 118.0462 cm^3
• 极化性: 42.389862 Å^3
• 极化表面积: 53.62 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: 2.41
• LOG S: -2.95
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 5