N-[1-(3-methylpyridin-2-yl)ethyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase编号: 366847
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NC(c1ncccc1C)C
• Canonical SMILES: CC(c1ncccc1C)NC(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H16N4O2/c1-10-6-5-9-18-14(10)11(2)19-17(23)15-20-13-8-4-3-7-12(13)16(22)21-15/h3-9,11H,1-2H3,(H,19,23)(H,20,21,22)
• InChIKey: YOJKEOHQKANNMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methylpyridin-2-yl)ethyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC传统名: N-[1-(3-methylpyridin-2-yl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide
• 别名: N-[1-(3-methylpyridin-2-yl)ethyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.784606
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.770288
• LogD (pH = 7.4): 1.689498
• Log P: 1.8202263
• 摩尔折射率: 87.3723 cm^3
• 极化性: 32.180595 Å^3
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -1.21
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3