N-[(5-ethylpyridin-2-yl)methyl]-7-fluoro-N-methylquinazolin-4-amine

• ChemBase编号: 513504
• 分子式: C17H17FN4
• 平均质量: 296.3420832
• 单一同位素质量: 296.14372478
• SMILES: c1(c2c(ncn1)cc(cc2)F)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(c1ncnc2c1ccc(c2)F)C
• InChI: InChI=1S/C17H17FN4/c1-3-12-4-6-14(19-9-12)10-22(2)17-15-7-5-13(18)8-16(15)20-11-21-17/h4-9,11H,3,10H2,1-2H3
• InChIKey: SZLMYZIXXWRIKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-7-fluoro-N-methylquinazolin-4-amine
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-7-fluoro-N-methylquinazolin-4-amine
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-7-fluoro-N-methylquinazolin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7425606
• LogD (pH = 7.4): 3.8155472
• Log P: 3.8165286
• 摩尔折射率: 85.3347 cm^3
• 极化性: 32.815006 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.27
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4