3-{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: 508573
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1Cc2nc([nH]c2CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1[nH]c2c(n1)CN(CC2)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C18H19N5O4/c1-27-12-4-2-3-11(7-12)17-20-13-5-6-22(9-14(13)21-17)16(25)10-23-15(24)8-19-18(23)26/h2-4,7H,5-6,8-10H2,1H3,(H,19,26)(H,20,21)
• InChIKey: CZPMLWYOVDNRNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{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: 3-{2-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{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: 11.509509
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0387394
• LogD (pH = 7.4): -0.8260039
• Log P: -0.8223894
• 摩尔折射率: 105.5505 cm^3
• 极化性: 36.886864 Å^3
• 极化表面积: 107.63 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: 2
• Log P: 0.13
• LOG S: -3.31
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 4