N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 630968
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c12C(C(=O)NCCc3[nH]c(=O)c4c(n3)cccc4)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H18N6O2/c24-16-10-3-1-2-4-11(10)22-13(23-16)6-8-19-17(25)15-14-12(5-7-18-15)20-9-21-14/h1-4,9,15,18H,5-8H2,(H,19,25)(H,20,21)(H,22,23,24)
• InChIKey: HIHWWTAAMWWMSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[2-(4-oxo-3,4-dihydro-2-quinazolinyl)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.8962
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.8941392
• LogD (pH = 7.4): -0.7523941
• Log P: -0.65138155
• 摩尔折射率: 93.2653 cm^3
• 极化性: 34.400703 Å^3
• 极化表面积: 111.27 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: 4
• Log P: -1.66
• LOG S: -1.56
• 极化表面积: 115.56 Å^2
• 可自由旋转的化学键: 4