7-fluoro-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}quinazolin-4-amine

• ChemBase编号: 439080
• 分子式: C21H23FN4
• 平均质量: 350.4325232
• 单一同位素质量: 350.19067498
• SMILES: c12c(ncnc1NCCN1CC(c3c(C)cccc3)CC1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)ncnc2NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C21H23FN4/c1-15-4-2-3-5-18(15)16-8-10-26(13-16)11-9-23-21-19-7-6-17(22)12-20(19)24-14-25-21/h2-7,12,14,16H,8-11,13H2,1H3,(H,23,24,25)
• InChIKey: JTPYYHLHZBVFLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}quinazolin-4-amine
• IUPAC传统名: 7-fluoro-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}quinazolin-4-amine
• 别名: 7-fluoro-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}quinazolin-4-amine

理论计算性质

JChem

• Acid pKa: 19.55863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7501178
• LogD (pH = 7.4): 2.233039
• Log P: 4.0716405
• 摩尔折射率: 104.6921 cm^3
• 极化性: 39.974716 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.58
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5