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

• ChemBase编号: 482863
• 分子式: C16H13F2N5O
• 平均质量: 329.3041264
• 单一同位素质量: 329.1088165
• SMILES: c12c(noc2CCN(c2nc(ccn2)N)C1)c1cc(c(cc1)F)F
• Canonical SMILES: Nc1ccnc(n1)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C16H13F2N5O/c17-11-2-1-9(7-12(11)18)15-10-8-23(6-4-13(10)24-22-15)16-20-5-3-14(19)21-16/h1-3,5,7H,4,6,8H2,(H2,19,20,21)
• InChIKey: SFEQVTJVYJQGNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.497277
• LogD (pH = 7.4): 2.57033
• Log P: 2.7407832
• 摩尔折射率: 86.6599 cm^3
• 极化性: 31.452337 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: 2.37
• LOG S: -3.62
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 2