2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide

• ChemBase编号: 598151
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCc1n2c(nn1)CCC2
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCc1nnc2n1CCC2
• InChI: InChI=1S/C16H16N6O2/c23-15(17-8-14-20-19-13-6-3-7-22(13)14)9-21-10-18-12-5-2-1-4-11(12)16(21)24/h1-2,4-5,10H,3,6-9H2,(H,17,23)
• InChIKey: UIWOWYYSYMOOOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide
• IUPAC传统名: 2-(4-oxoquinazolin-3-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-(4-oxo-3(4H)-quinazolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.444752
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8659153
• LogD (pH = 7.4): -0.86442626
• Log P: -0.8644037
• 摩尔折射率: 89.9429 cm^3
• 极化性: 31.9515 Å^3
• 极化表面积: 92.48 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: 1
• Log P: -0.69
• LOG S: -2.29
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 4