3-[2-hydroxy-2-(pyridin-3-yl)ethyl]-7,8-dimethyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 624783
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: n1(c(=O)c2c(nc1)c(c(cc2)C)C)CC(c1cnccc1)O
• Canonical SMILES: OC(c1cccnc1)Cn1cnc2c(c1=O)ccc(c2C)C
• InChI: InChI=1S/C17H17N3O2/c1-11-5-6-14-16(12(11)2)19-10-20(17(14)22)9-15(21)13-4-3-7-18-8-13/h3-8,10,15,21H,9H2,1-2H3
• InChIKey: YLXORXOUNAHFJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-hydroxy-2-(pyridin-3-yl)ethyl]-7,8-dimethyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-hydroxy-2-(pyridin-3-yl)ethyl]-7,8-dimethylquinazolin-4-one
• 别名: 3-(2-hydroxy-2-pyridin-3-ylethyl)-7,8-dimethylquinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 13.824452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7943403
• LogD (pH = 7.4): 1.8509442
• Log P: 1.8517264
• 摩尔折射率: 86.2967 cm^3
• 极化性: 31.504333 Å^3
• 极化表面积: 65.79 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: 1
• Log P: 1.02
• LOG S: -0.93
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 3