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

• ChemBase编号: 646050
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c12c(noc1CCN(C2)Cc1cnc(nc1)NCC)c1cc(F)ccc1
• Canonical SMILES: CCNc1ncc(cn1)CN1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C19H20FN5O/c1-2-21-19-22-9-13(10-23-19)11-25-7-6-17-16(12-25)18(24-26-17)14-4-3-5-15(20)8-14/h3-5,8-10H,2,6-7,11-12H2,1H3,(H,21,22,23)
• InChIKey: LRRIJAQYFNDKRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.006992
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1084889
• LogD (pH = 7.4): 2.3827312
• Log P: 2.4954886
• 摩尔折射率: 100.4861 cm^3
• 极化性: 37.622208 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.07
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5