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

• ChemBase编号: 393843
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c12c(N3CC(c4nc5c([nH]4)cccc5C)CCC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H22N6O/c1-3-15-24-17-19(21-11-22-20(17)27-15)26-9-5-7-13(10-26)18-23-14-8-4-6-12(2)16(14)25-18/h4,6,8,11,13H,3,5,7,9-10H2,1-2H3,(H,23,25)
• InChIKey: AHXSZODLLPNUDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.756193
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.927955
• LogD (pH = 7.4): 3.6122727
• Log P: 3.638273
• 摩尔折射率: 103.1843 cm^3
• 极化性: 40.199303 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -5.03
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 3