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

• ChemBase编号: 533113
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C17H19N5O3/c1-21-15(7-8-19-21)14(10-25-2)20-16(23)9-22-11-18-13-6-4-3-5-12(13)17(22)24/h3-8,11,14H,9-10H2,1-2H3,(H,20,23)
• InChIKey: JREUERLPDNUFDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-(4-oxo-3(4H)-quinazolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.08443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07297792
• LogD (pH = 7.4): -0.07176308
• Log P: -0.07173952
• 摩尔折射率: 104.7068 cm^3
• 极化性: 34.305542 Å^3
• 极化表面积: 88.82 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: 5
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.72
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 6