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

• ChemBase编号: 705130
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C17H19N5O2/c1-11(7-13-8-12(2)20-21-13)19-16(23)9-22-10-18-15-6-4-3-5-14(15)17(22)24/h3-6,8,10-11H,7,9H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: WCMUTRHFLFMHNC-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]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-2-(4-oxo-3(4H)-quinazolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.51751
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.39723513
• LogD (pH = 7.4): 0.3996667
• Log P: 0.39969778
• 摩尔折射率: 92.6528 cm^3
• 极化性: 33.584904 Å^3
• 极化表面积: 90.45 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: 4
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.12
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5