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

• ChemBase编号: 698144
• 分子式: C15H19FN4O
• 平均质量: 290.3359632
• 单一同位素质量: 290.15428947
• SMILES: c1(=O)c2c(ncn1CCN1CCN(CC1)C)cc(cc2)F
• Canonical SMILES: CN1CCN(CC1)CCn1cnc2c(c1=O)ccc(c2)F
• InChI: InChI=1S/C15H19FN4O/c1-18-4-6-19(7-5-18)8-9-20-11-17-14-10-12(16)2-3-13(14)15(20)21/h2-3,10-11H,4-9H2,1H3
• InChIKey: GOHJXNPBWNDQFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]quinazolin-4-one
• 别名: 7-fluoro-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): -1.6803741
• LogD (pH = 7.4): 0.093963124
• Log P: 0.9568839
• 摩尔折射率: 82.0817 cm^3
• 极化性: 29.873379 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: -2.59
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3