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

• ChemBase编号: 480139
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N(CCCc1cn(nc1)C)C
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C18H21N5O2/c1-21(9-5-6-14-10-20-22(2)11-14)17(24)12-23-13-19-16-8-4-3-7-15(16)18(23)25/h3-4,7-8,10-11,13H,5-6,9,12H2,1-2H3
• InChIKey: XYKZLYPGHQIXPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-(4-oxo-3(4H)-quinazolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.272797
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.95113075
• LogD (pH = 7.4): 0.95235807
• Log P: 0.95237374
• 摩尔折射率: 108.3683 cm^3
• 极化性: 35.41983 Å^3
• 极化表面积: 70.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.05
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 6