N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase编号: 319679
• 分子式: C14H14N6O2
• 平均质量: 298.29996
• 单一同位素质量: 298.11782372
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NC(c1nc([nH]n1)C)C
• Canonical SMILES: O=C(c1nc2ccccc2c(=O)[nH]1)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C14H14N6O2/c1-7(11-16-8(2)19-20-11)15-14(22)12-17-10-6-4-3-5-9(10)13(21)18-12/h3-7H,1-2H3,(H,15,22)(H,16,19,20)(H,17,18,21)
• InChIKey: FAEFNMLLWBGLIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC传统名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide
• 别名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.758222
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.526625
• LogD (pH = 7.4): 0.38384512
• Log P: 0.52910423
• 摩尔折射率: 81.8231 cm^3
• 极化性: 29.07264 Å^3
• 极化表面积: 112.13 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: 5
• 质子供体: 3
• Log P: -0.06
• LOG S: -2.63
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 3