2-(6,8-dimethyl-4-oxo-3,4-dihydroquinazolin-3-yl)-4-methylpentanamide

• ChemBase编号: 750525
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1(c(=O)c2c(nc1)c(cc(c2)C)C)C(C(=O)N)CC(C)C
• Canonical SMILES: CC(CC(n1cnc2c(c1=O)cc(cc2C)C)C(=O)N)C
• InChI: InChI=1S/C16H21N3O2/c1-9(2)5-13(15(17)20)19-8-18-14-11(4)6-10(3)7-12(14)16(19)21/h6-9,13H,5H2,1-4H3,(H2,17,20)
• InChIKey: GKTNGRIHHKZNMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6,8-dimethyl-4-oxo-3,4-dihydroquinazolin-3-yl)-4-methylpentanamide
• IUPAC传统名: 2-(6,8-dimethyl-4-oxoquinazolin-3-yl)-4-methylpentanamide
• 别名: 2-(6,8-dimethyl-4-oxoquinazolin-3(4H)-yl)-4-methylpentanamide

理论计算性质

JChem

• Acid pKa: 15.7524185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4656153
• LogD (pH = 7.4): 2.4691308
• Log P: 2.4691758
• 摩尔折射率: 83.9528 cm^3
• 极化性: 30.773722 Å^3
• 极化表面积: 75.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.3
• 极化表面积: 77.98 Å^2
• 可自由旋转的化学键: 4