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

• ChemBase编号: 362305
• 分子式: C18H26N8O
• 平均质量: 370.45204
• 单一同位素质量: 370.22295749
• SMILES: c12c(N3CCC(c4n(c(nn4)CN(C)C)C)CC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1CCC(CC1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C18H26N8O/c1-5-14-21-15-17(19-11-20-18(15)27-14)26-8-6-12(7-9-26)16-23-22-13(25(16)4)10-24(2)3/h11-12H,5-10H2,1-4H3
• InChIKey: BVLNNSPRMVJOGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}dimethylamine
• IUPAC传统名: {[5-(1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}dimethylamine
• 别名: ({5-[1-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperidin-4-yl]-4-methyl-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): -0.2593663
• LogD (pH = 7.4): 0.782497
• Log P: 0.8420036
• 摩尔折射率: 105.324 cm^3
• 极化性: 38.89231 Å^3
• 极化表面积: 89.0 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: 7
• 质子供体: 0
• Log P: 0.04
• LOG S: -2.24
• 极化表面积: 89.0 Å^2
• 可自由旋转的化学键: 5