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

• ChemBase编号: 620733
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c12c(N3CCC(c4n(ccn4)CC4CCC4)CC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1nc2c(o1)ncnc2N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H26N6O/c1-2-16-24-17-19(22-13-23-20(17)27-16)25-9-6-15(7-10-25)18-21-8-11-26(18)12-14-4-3-5-14/h8,11,13-15H,2-7,9-10,12H2,1H3
• InChIKey: VSBZFDRMVPWRLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.05815
• LogD (pH = 7.4): 2.8760722
• Log P: 3.013038
• 摩尔折射率: 103.7811 cm^3
• 极化性: 39.34221 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 1.74
• LOG S: -3.36
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5