N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-7-fluoro-N-methylquinazolin-4-amine

• ChemBase编号: 647361
• 分子式: C16H18FN5
• 平均质量: 299.3460232
• 单一同位素质量: 299.15462382
• SMILES: n1(nc(cc1C)C)CCN(c1c2c(ncn1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)ncnc2N(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C16H18FN5/c1-11-8-12(2)22(20-11)7-6-21(3)16-14-5-4-13(17)9-15(14)18-10-19-16/h4-5,8-10H,6-7H2,1-3H3
• InChIKey: GZDUVNADFBLASR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-7-fluoro-N-methylquinazolin-4-amine
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-7-fluoro-N-methylquinazolin-4-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-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): 2.8003266
• LogD (pH = 7.4): 2.8303835
• Log P: 2.8307784
• 摩尔折射率: 96.4926 cm^3
• 极化性: 32.20323 Å^3
• 极化表面积: 46.84 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: 2.72
• LOG S: -4.68
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4