5-{2-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 580127
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)CC1C(=O)NC(=O)N1)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)CC1NC(=O)NC1=O
• InChI: InChI=1S/C18H19N5O4/c1-27-11-4-2-3-10(7-11)16-19-12-5-6-23(9-14(12)20-16)15(24)8-13-17(25)22-18(26)21-13/h2-4,7,13H,5-6,8-9H2,1H3,(H,19,20)(H2,21,22,25,26)
• InChIKey: YMHFVEFFCSGFLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{2-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 5-{2-[2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.624019
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.81348455
• LogD (pH = 7.4): -0.60323364
• Log P: -0.5970965
• 摩尔折射率: 105.0985 cm^3
• 极化性: 36.886864 Å^3
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.09
• LOG S: -3.13
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 4