4-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-methylimidazolidin-2-one

• ChemBase编号: 565262
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)C1NC(=O)N(C1)C)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)C1NC(=O)N(C1)C
• InChI: InChI=1S/C18H21N5O3/c1-22-9-15(21-18(22)25)17(24)23-8-7-13-14(10-23)20-16(19-13)11-3-5-12(26-2)6-4-11/h3-6,15H,7-10H2,1-2H3,(H,19,20)(H,21,25)
• InChIKey: UVCZMCOQPQTMGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.789529
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.50970036
• LogD (pH = 7.4): -0.25283816
• Log P: -0.24821936
• 摩尔折射率: 105.2167 cm^3
• 极化性: 36.77258 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.56
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3