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

• ChemBase编号: 433829
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c12c(N3CC(Cc4nc(no4)COC)OCC3)ncnc1nc(cc2C)C
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)c1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C18H22N6O3/c1-11-6-12(2)21-17-16(11)18(20-10-19-17)24-4-5-26-13(8-24)7-15-22-14(9-25-3)23-27-15/h6,10,13H,4-5,7-9H2,1-3H3
• InChIKey: AZDPOKABDLPSGW-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-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine
• IUPAC传统名: 4-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine
• 别名: 4-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholin-4-yl)-5,7-dimethylpyrido[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.9766773
• LogD (pH = 7.4): 1.9844085
• Log P: 1.984508
• 摩尔折射率: 101.6688 cm^3
• 极化性: 37.377712 Å^3
• 极化表面积: 99.29 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: 8
• 质子供体: 0
• Log P: -0.14
• LOG S: -3.09
• 极化表面积: 99.29 Å^2
• 可自由旋转的化学键: 5