{[4-ethyl-5-(1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}dimethylamine

• ChemBase编号: 719340
• 分子式: C19H28N8O
• 平均质量: 384.47862
• 单一同位素质量: 384.23860756
• SMILES: c12c(N3CCC(c4n(c(nn4)CN(C)C)CC)CC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C19H28N8O/c1-5-15-22-16-18(20-12-21-19(16)28-15)26-9-7-13(8-10-26)17-24-23-14(11-25(3)4)27(17)6-2/h12-13H,5-11H2,1-4H3
• InChIKey: VIGCUNJYHATCAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-ethyl-5-(1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}dimethylamine
• IUPAC传统名: {[4-ethyl-5-(1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-4-yl)-1,2,4-triazol-3-yl]methyl}dimethylamine
• 别名: ({4-ethyl-5-[1-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.101661965
• LogD (pH = 7.4): 1.1398911
• Log P: 1.1988115
• 摩尔折射率: 110.0726 cm^3
• 极化性: 40.728466 Å^3
• 极化表面积: 89.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.57
• LOG S: -1.48
• 极化表面积: 89.0 Å^2
• 可自由旋转的化学键: 6