7,8-dimethyl-3-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 444893
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: n1(c(=O)c2c(nc1)c(c(cc2)C)C)Cc1nnc([nH]1)C
• Canonical SMILES: Cc1nnc([nH]1)Cn1cnc2c(c1=O)ccc(c2C)C
• InChI: InChI=1S/C14H15N5O/c1-8-4-5-11-13(9(8)2)15-7-19(14(11)20)6-12-16-10(3)17-18-12/h4-5,7H,6H2,1-3H3,(H,16,17,18)
• InChIKey: PPVPVICNWOOKGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethyl-3-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7,8-dimethyl-3-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]quinazolin-4-one
• 别名: 7,8-dimethyl-3-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 10.311721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.81545496
• LogD (pH = 7.4): 0.81655425
• Log P: 0.81704324
• 摩尔折射率: 79.4298 cm^3
• 极化性: 27.665266 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -2.75
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 2