7,8-dimethyl-3-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 846410
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: c12c(=O)n(cnc1c(c(cc2)C)C)CCc1n(cnn1)C
• Canonical SMILES: Cc1ccc2c(c1C)ncn(c2=O)CCc1nncn1C
• InChI: InChI=1S/C15H17N5O/c1-10-4-5-12-14(11(10)2)16-8-20(15(12)21)7-6-13-18-17-9-19(13)3/h4-5,8-9H,6-7H2,1-3H3
• InChIKey: QHNZWSDNQOSSLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethyl-3-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7,8-dimethyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]quinazolin-4-one
• 别名: 7,8-dimethyl-3-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1527038
• LogD (pH = 7.4): 1.1546426
• Log P: 1.1546674
• 摩尔折射率: 84.5852 cm^3
• 极化性: 29.498667 Å^3
• 极化表面积: 63.38 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: 0
• Log P: -0.04
• LOG S: -2.54
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 3