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

• ChemBase编号: 554606
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: n1(c(=O)c2c(nc1)c(c(cc2)C)C)C(Cc1ncccc1C)C
• Canonical SMILES: Cc1cccnc1CC(n1cnc2c(c1=O)ccc(c2C)C)C
• InChI: InChI=1S/C19H21N3O/c1-12-7-8-16-18(15(12)4)21-11-22(19(16)23)14(3)10-17-13(2)6-5-9-20-17/h5-9,11,14H,10H2,1-4H3
• InChIKey: FICCMCPZRJHOOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5996263
• LogD (pH = 7.4): 3.728607
• Log P: 3.7305424
• 摩尔折射率: 93.9714 cm^3
• 极化性: 34.4943 Å^3
• 极化表面积: 45.56 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: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -2.56
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 3