7-fluoro-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}quinazolin-4-amine

• ChemBase编号: 777864
• 分子式: C15H11FN6
• 平均质量: 294.2864432
• 单一同位素质量: 294.1029226
• SMILES: c12n(ncc1CNc1c3c(ncn1)cc(cc3)F)cccn2
• Canonical SMILES: Fc1ccc2c(c1)ncnc2NCc1cnn2c1nccc2
• InChI: InChI=1S/C15H11FN6/c16-11-2-3-12-13(6-11)19-9-20-14(12)18-7-10-8-21-22-5-1-4-17-15(10)22/h1-6,8-9H,7H2,(H,18,19,20)
• InChIKey: BPVVDRWQPUNZLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}quinazolin-4-amine
• IUPAC传统名: 7-fluoro-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}quinazolin-4-amine
• 别名: 7-fluoro-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)quinazolin-4-amine

理论计算性质

JChem

• Acid pKa: 18.25488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0066838
• LogD (pH = 7.4): 2.0387747
• Log P: 2.0392
• 摩尔折射率: 91.8524 cm^3
• 极化性: 30.331543 Å^3
• 极化表面积: 68.0 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: 1
• Log P: 0.97
• LOG S: -4.25
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 3