5-methyl-3-[1-(pyridin-4-yl)propan-2-yl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 429741
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: c1(=O)n(cnc2c1c(ccc2)C)C(Cc1ccncc1)C
• Canonical SMILES: Cc1cccc2c1c(=O)n(cn2)C(Cc1ccncc1)C
• InChI: InChI=1S/C17H17N3O/c1-12-4-3-5-15-16(12)17(21)20(11-19-15)13(2)10-14-6-8-18-9-7-14/h3-9,11,13H,10H2,1-2H3
• InChIKey: WLCNHGJHHMLVPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[1-(pyridin-4-yl)propan-2-yl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 5-methyl-3-[1-(pyridin-4-yl)propan-2-yl]quinazolin-4-one
• 别名: 5-methyl-3-(1-methyl-2-pyridin-4-ylethyl)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): 2.5561492
• LogD (pH = 7.4): 2.6721225
• Log P: 2.6738763
• 摩尔折射率: 84.4668 cm^3
• 极化性: 30.96267 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: 1.93
• LOG S: -1.58
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 3