1-[2-(dimethylamino)ethyl]-4-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyrrolidin-2-one

• ChemBase编号: 826179
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)C1CN(C(=O)C1)CCN(C)C)C2
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1)C
• InChI: InChI=1S/C21H27N5O2/c1-24(2)10-11-25-13-16(12-19(25)27)21(28)26-9-8-17-18(14-26)23-20(22-17)15-6-4-3-5-7-15/h3-7,16H,8-14H2,1-2H3,(H,22,23)
• InChIKey: HUEKCUIMGMZAOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-4-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyrrolidin-2-one
• 别名: 1-[2-(dimethylamino)ethyl]-4-[(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)carbonyl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 11.740289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9651866
• LogD (pH = 7.4): -0.97818
• Log P: 0.12520617
• 摩尔折射率: 118.3195 cm^3
• 极化性: 41.986362 Å^3
• 极化表面积: 72.54 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: 0.66
• LOG S: -2.54
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 5