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

• ChemBase编号: 753616
• 分子式: C18H18FN5O
• 平均质量: 339.3668232
• 单一同位素质量: 339.14953844
• SMILES: c12c(noc2CCN(c2nc(ccn2)NCC)C1)c1cc(F)ccc1
• Canonical SMILES: CCNc1ccnc(n1)N1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C18H18FN5O/c1-2-20-16-6-8-21-18(22-16)24-9-7-15-14(11-24)17(23-25-15)12-4-3-5-13(19)10-12/h3-6,8,10H,2,7,9,11H2,1H3,(H,20,21,22)
• InChIKey: DZDALVAFJXKGPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidin-4-amine
• IUPAC传统名: N-ethyl-2-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidin-4-amine
• 别名: N-ethyl-2-[3-(3-fluorophenyl)-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): 2.062085
• LogD (pH = 7.4): 3.119444
• Log P: 3.2565932
• 摩尔折射率: 96.6855 cm^3
• 极化性: 35.40105 Å^3
• 极化表面积: 67.08 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: 4
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.96
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 4