5-methyl-3-[1-(6-methylpyridin-2-yl)propan-2-yl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 437057
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: c1(=O)n(cnc2c1c(ccc2)C)C(Cc1nc(ccc1)C)C
• Canonical SMILES: Cc1cccc(n1)CC(n1cnc2c(c1=O)c(C)ccc2)C
• InChI: InChI=1S/C18H19N3O/c1-12-6-4-9-16-17(12)18(22)21(11-19-16)14(3)10-15-8-5-7-13(2)20-15/h4-9,11,14H,10H2,1-3H3
• InChIKey: FEMNCGGQQYOKRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[1-(6-methylpyridin-2-yl)propan-2-yl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 5-methyl-3-[1-(6-methylpyridin-2-yl)propan-2-yl]quinazolin-4-one
• 别名: 5-methyl-3-[1-methyl-2-(6-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): 2.647564
• LogD (pH = 7.4): 2.8321178
• Log P: 2.8350697
• 摩尔折射率: 88.4805 cm^3
• 极化性: 32.729176 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: 2.43
• LOG S: -2.11
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 3