2-oxo-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase编号: 461637
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: c1([nH]c(=O)[nH]c1)C(=O)NC1c2c(nc(nc2)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]1)NC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C17H16N6O2/c24-16(14-9-20-17(25)23-14)22-13-5-1-4-12-11(13)8-19-15(21-12)10-3-2-6-18-7-10/h2-3,6-9,13H,1,4-5H2,(H,22,24)(H2,20,23,25)
• InChIKey: WILUXGVOSMIOCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC传统名: 2-oxo-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-1,3-dihydroimidazole-4-carboxamide
• 别名: 2-oxo-N-(2-pyridin-3-yl-5,6,7,8-tetrahydroquinazolin-5-yl)-2,3-dihydro-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.129019
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1729908
• LogD (pH = 7.4): 1.1739745
• Log P: 1.181813
• 摩尔折射率: 100.6579 cm^3
• 极化性: 34.449524 Å^3
• 极化表面积: 108.9 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: 5
• 质子供体: 3
• Log P: 1.59
• LOG S: -3.01
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 3