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

• ChemBase编号: 679987
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n1(c(=O)c2c(nc1)c(c(cc2)C)C)C(Cn1ncnc1)C
• Canonical SMILES: CC(n1cnc2c(c1=O)ccc(c2C)C)Cn1cncn1
• InChI: InChI=1S/C15H17N5O/c1-10-4-5-13-14(12(10)3)17-9-20(15(13)21)11(2)6-19-8-16-7-18-19/h4-5,7-9,11H,6H2,1-3H3
• InChIKey: GPQZRLGEQBPMKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethyl-3-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7,8-dimethyl-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]quinazolin-4-one
• 别名: 7,8-dimethyl-3-[1-methyl-2-(1H-1,2,4-triazol-1-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): 1.9328828
• LogD (pH = 7.4): 1.9348716
• Log P: 1.934897
• 摩尔折射率: 94.4638 cm^3
• 极化性: 29.569038 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: 1.44
• LOG S: -2.5
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 3