1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-methyl-3-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 409329
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)C(CN1CCCC1)C)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)C(CN1CCCC1)C
• InChI: InChI=1S/C21H28N4O2/c1-15(13-24-10-3-4-11-24)21(26)25-12-9-18-19(14-25)23-20(22-18)16-5-7-17(27-2)8-6-16/h5-8,15H,3-4,9-14H2,1-2H3,(H,22,23)
• InChIKey: RZCQGFGLEQCIRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-methyl-3-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 1-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-methyl-3-(pyrrolidin-1-yl)propan-1-one
• 别名: 2-(4-methoxyphenyl)-5-(2-methyl-3-pyrrolidin-1-ylpropanoyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.807984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8446783
• LogD (pH = 7.4): -0.4968396
• Log P: 1.7801208
• 摩尔折射率: 116.4107 cm^3
• 极化性: 41.452637 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.14
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5