1'-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 518184
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c12c(N3CCC4(c5c([nH]cn5)CCN4C)CC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C18H23N7O/c1-3-13-23-14-16(21-11-22-17(14)26-13)25-8-5-18(6-9-25)15-12(19-10-20-15)4-7-24(18)2/h10-11H,3-9H2,1-2H3,(H,19,20)
• InChIKey: UCGOZCLCXOFVGR-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}-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955621
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.86925954
• LogD (pH = 7.4): 0.56745857
• Log P: 0.9635355
• 摩尔折射率: 98.9833 cm^3
• 极化性: 37.271004 Å^3
• 极化表面积: 86.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.24
• LOG S: -2.28
• 极化表面积: 86.97 Å^2
• 可自由旋转的化学键: 2