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

• ChemBase编号: 452025
• 分子式: C19H23N9O
• 平均质量: 393.44562
• 单一同位素质量: 393.2025564
• SMILES: c12c(N3CC(c4n(c(nn4)Cn4cncc4)C)CCC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C19H23N9O/c1-3-15-23-16-18(21-11-22-19(16)29-15)28-7-4-5-13(9-28)17-25-24-14(26(17)2)10-27-8-6-20-12-27/h6,8,11-13H,3-5,7,9-10H2,1-2H3
• InChIKey: PLUVWWAAHHXUTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.359902
• LogD (pH = 7.4): 0.8254735
• Log P: 0.88619345
• 摩尔折射率: 109.0914 cm^3
• 极化性: 40.038887 Å^3
• 极化表面积: 103.58 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: -0.21
• LOG S: -3.2
• 极化表面积: 103.58 Å^2
• 可自由旋转的化学键: 5