(5-fluoro-7-{pyrazolo[1,5-a]pyrimidin-3-yl}-2,3-dihydro-1-benzofuran-2-yl)methanamine

• ChemBase编号: 572983
• 分子式: C15H13FN4O
• 平均质量: 284.2883232
• 单一同位素质量: 284.10733928
• SMILES: c1(c2n(nc1)cccn2)c1c2c(cc(c1)F)CC(O2)CN
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1cnn2c1nccc2
• InChI: InChI=1S/C15H13FN4O/c16-10-4-9-5-11(7-17)21-14(9)12(6-10)13-8-19-20-3-1-2-18-15(13)20/h1-4,6,8,11H,5,7,17H2
• InChIKey: SDVGYNZVWJVUGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-fluoro-7-{pyrazolo[1,5-a]pyrimidin-3-yl}-2,3-dihydro-1-benzofuran-2-yl)methanamine
• IUPAC传统名: (5-fluoro-7-{pyrazolo[1,5-a]pyrimidin-3-yl}-2,3-dihydro-1-benzofuran-2-yl)methanamine
• 别名: 1-(5-fluoro-7-pyrazolo[1,5-a]pyrimidin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.377603
• LogD (pH = 7.4): -0.2922604
• Log P: 1.5879004
• 摩尔折射率: 86.519 cm^3
• 极化性: 29.914515 Å^3
• 极化表面积: 65.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.01
• LOG S: -0.27
• 极化表面积: 65.44 Å^2
• 可自由旋转的化学键: 2