4-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidin-2-amine

• ChemBase编号: 519473
• 分子式: C16H14FN5O
• 平均质量: 311.3136632
• 单一同位素质量: 311.11823831
• SMILES: c12c(noc1CCN(c1nc(ncc1)N)C2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)c1ccnc(n1)N
• InChI: InChI=1S/C16H14FN5O/c17-11-3-1-2-10(8-11)15-12-9-22(7-5-13(12)23-21-15)14-4-6-19-16(18)20-14/h1-4,6,8H,5,7,9H2,(H2,18,19,20)
• InChIKey: ATYZDFDLFLWTOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidin-2-amine
• IUPAC传统名: 4-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidin-2-amine
• 别名: 4-[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.82382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2947868
• LogD (pH = 7.4): 2.3675005
• Log P: 2.598081
• 摩尔折射率: 86.4435 cm^3
• 极化性: 31.728264 Å^3
• 极化表面积: 81.07 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: 1.58
• LOG S: -2.82
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 2