N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase编号: 535405
• 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)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C16H17N5O2/c1-9(7-11-8-10(2)20-21-11)17-16(23)14-18-13-6-4-3-5-12(13)15(22)19-14/h3-6,8-9H,7H2,1-2H3,(H,17,23)(H,20,21)(H,18,19,22)
• InChIKey: PICKHHUOMCPUIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC传统名: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-4-oxo-3H-quinazoline-2-carboxamide
• 别名: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.791614
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7030441
• LogD (pH = 7.4): 0.5780171
• Log P: 0.70633125
• 摩尔折射率: 87.9569 cm^3
• 极化性: 31.749239 Å^3
• 极化表面积: 99.24 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: 3
• Log P: 1.25
• LOG S: -2.54
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 4