N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 861791
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NC(c1nccc(c1)C)C1CC1
• InChI: InChI=1S/C20H20N4O2/c1-13-8-9-21-17(10-13)19(14-6-7-14)23-18(25)11-24-12-22-16-5-3-2-4-15(16)20(24)26/h2-5,8-10,12,14,19H,6-7,11H2,1H3,(H,23,25)
• InChIKey: PPNXJNRBVQRHLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-[cyclopropyl(4-methyl-2-pyridinyl)methyl]-2-(4-oxo-3(4H)-quinazolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.648485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8603154
• LogD (pH = 7.4): 1.9362954
• Log P: 1.9373622
• 摩尔折射率: 99.2616 cm^3
• 极化性: 36.970875 Å^3
• 极化表面积: 74.66 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: 1
• Log P: 1.13
• LOG S: -1.41
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5