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

• ChemBase编号: 692375
• 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)cc(cc2)C
• Canonical SMILES: CN1CCCCC1CCn1cnc2c(c1=O)ccc(c2)C
• InChI: InChI=1S/C17H23N3O/c1-13-6-7-15-16(11-13)18-12-20(17(15)21)10-8-14-5-3-4-9-19(14)2/h6-7,11-12,14H,3-5,8-10H2,1-2H3
• InChIKey: YJGRTMGEZDVGDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-[2-(1-methylpiperidin-2-yl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7-methyl-3-[2-(1-methylpiperidin-2-yl)ethyl]quinazolin-4-one
• 别名: 7-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): -0.75264156
• LogD (pH = 7.4): 0.84147745
• Log P: 2.4505768
• 摩尔折射率: 87.534 cm^3
• 极化性: 32.274208 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