4-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-7-fluoroquinazoline

• ChemBase编号: 615098
• 分子式: C18H19FN6
• 平均质量: 338.3820632
• 单一同位素质量: 338.16552286
• SMILES: c1(c2c(ncn1)cc(cc2)F)N1CCN(c2cc(ncn2)CC)CC1
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)c1ncnc2c1ccc(c2)F
• InChI: InChI=1S/C18H19FN6/c1-2-14-10-17(22-11-20-14)24-5-7-25(8-6-24)18-15-4-3-13(19)9-16(15)21-12-23-18/h3-4,9-12H,2,5-8H2,1H3
• InChIKey: WPKIZVKTGGTIEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-7-fluoroquinazoline
• IUPAC传统名: 4-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-7-fluoroquinazoline
• 别名: 4-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-7-fluoroquinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0351372
• LogD (pH = 7.4): 3.5009625
• Log P: 3.5113587
• 摩尔折射率: 96.5038 cm^3
• 极化性: 36.0179 Å^3
• 极化表面积: 58.04 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: 2.11
• LOG S: -4.41
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 3