4-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholine

• ChemBase编号: 590128
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c12c(N3CC(Cc4nc(on4)CC)OCC3)ncnc1nc(cc2C)C
• Canonical SMILES: CCc1onc(n1)CC1OCCN(C1)c1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C18H22N6O2/c1-4-15-22-14(23-26-15)8-13-9-24(5-6-25-13)18-16-11(2)7-12(3)21-17(16)19-10-20-18/h7,10,13H,4-6,8-9H2,1-3H3
• InChIKey: HFNDOZCKIMWIHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholine
• IUPAC传统名: 4-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholine
• 别名: 4-{2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}-5,7-dimethylpyrido[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.8552167
• LogD (pH = 7.4): 2.8629482
• Log P: 2.8630478
• 摩尔折射率: 99.8423 cm^3
• 极化性: 36.58001 Å^3
• 极化表面积: 90.06 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: 7
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.25
• 极化表面积: 90.06 Å^2
• 可自由旋转的化学键: 4