6,7-difluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 783236
• 分子式: C15H18F2N4O
• 平均质量: 308.3264264
• 单一同位素质量: 308.14486766
• SMILES: c12c(=O)n(cnc1cc(c(c2)F)F)CCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCn1cnc2c(c1=O)cc(c(c2)F)F
• InChI: InChI=1S/C15H18F2N4O/c1-19-2-4-20(5-3-19)6-7-21-10-18-14-9-13(17)12(16)8-11(14)15(21)22/h8-10H,2-7H2,1H3
• InChIKey: ZLQIIHLSKJYNBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-difluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6,7-difluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]quinazolin-4-one
• 别名: 6,7-difluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5348022
• LogD (pH = 7.4): 0.23954384
• Log P: 1.0995859
• 摩尔折射率: 82.2981 cm^3
• 极化性: 29.608046 Å^3
• 极化表面积: 39.15 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: 4
• 质子供体: 0
• Log P: 0.04
• LOG S: -2.8
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3