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

• ChemBase编号: 795455
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)C1CN(C(=O)C1)CCOC)C2
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-27-10-9-23-12-15(11-18(23)25)20(26)24-8-7-16-17(13-24)22-19(21-16)14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3,(H,21,22)
• InChIKey: VMNOBWAPWBDWLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-(2-methoxyethyl)-4-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyrrolidin-2-one
• 别名: 1-(2-methoxyethyl)-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: 11.740059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17613105
• LogD (pH = 7.4): 0.055561557
• Log P: 0.05958615
• 摩尔折射率: 111.3439 cm^3
• 极化性: 39.318687 Å^3
• 极化表面积: 78.53 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: 0.51
• LOG S: -2.32
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5