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

• ChemBase编号: 536268
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N(Cc1cn(nc1)C)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1cnn(c1)C)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C21H25N5O2/c1-24-12-16(11-23-24)13-26(17-7-3-2-4-8-17)20(27)14-25-15-22-19-10-6-5-9-18(19)21(25)28/h5-6,9-12,15,17H,2-4,7-8,13-14H2,1H3
• InChIKey: WGYUUDMBXAPPOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.157906
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0171947
• LogD (pH = 7.4): 2.018399
• Log P: 2.0184145
• 摩尔折射率: 120.0265 cm^3
• 极化性: 40.206917 Å^3
• 极化表面积: 70.8 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: 0
• Log P: 1.75
• LOG S: -3.46
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5