N,3-dimethyl-4-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 354090
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N(CCn1nccc1)C)cc2
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)ncn(c2=O)C)CCn1cccn1
• InChI: InChI=1S/C16H17N5O2/c1-19(8-9-21-7-3-6-18-21)15(22)12-4-5-13-14(10-12)17-11-20(2)16(13)23/h3-7,10-11H,8-9H2,1-2H3
• InChIKey: VSISADPDZHAGIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-4-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: N,3-dimethyl-4-oxo-N-[2-(pyrazol-1-yl)ethyl]quinazoline-7-carboxamide
• 别名: N,3-dimethyl-4-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.47551608
• LogD (pH = 7.4): 0.47598523
• Log P: 0.47599122
• 摩尔折射率: 99.6603 cm^3
• 极化性: 31.61717 Å^3
• 极化表面积: 70.8 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: 4
• 质子供体: 0
• Log P: -0.83
• LOG S: -2.07
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4