8-methyl-3-[2-(1-methylpiperidin-2-yl)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 744160
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(=O)c2c(ncn1CCC1N(C)CCCC1)c(ccc2)C
• Canonical SMILES: CN1CCCCC1CCn1cnc2c(c1=O)cccc2C
• InChI: InChI=1S/C17H23N3O/c1-13-6-5-8-15-16(13)18-12-20(17(15)21)11-9-14-7-3-4-10-19(14)2/h5-6,8,12,14H,3-4,7,9-11H2,1-2H3
• InChIKey: OGPJTAZBRIUVHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-3-[2-(1-methylpiperidin-2-yl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 8-methyl-3-[2-(1-methylpiperidin-2-yl)ethyl]quinazolin-4-one
• 别名: 8-methyl-3-[2-(1-methylpiperidin-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): -0.7501202
• LogD (pH = 7.4): 0.8490483
• Log P: 2.4505768
• 摩尔折射率: 87.534 cm^3
• 极化性: 32.275185 Å^3
• 极化表面积: 35.91 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: 2.69
• LOG S: -3.58
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3