N-ethyl-4-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydroquinazoline-2-carboxamide

• ChemBase编号: 667171
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1nc2ccccc2c(=O)[nH]1)CCn1cccn1
• InChI: InChI=1S/C16H17N5O2/c1-2-20(10-11-21-9-5-8-17-21)16(23)14-18-13-7-4-3-6-12(13)15(22)19-14/h3-9H,2,10-11H2,1H3,(H,18,19,22)
• InChIKey: QWMMOTQAZFCVQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydroquinazoline-2-carboxamide
• IUPAC传统名: N-ethyl-4-oxo-N-[2-(pyrazol-1-yl)ethyl]-3H-quinazoline-2-carboxamide
• 别名: N-ethyl-4-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydro-2-quinazolinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.7630906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9576028
• LogD (pH = 7.4): 0.824406
• Log P: 0.959833
• 摩尔折射率: 98.5414 cm^3
• 极化性: 31.828009 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -2.39
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4