1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase编号: 507367
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c12c(nc(nc1N1CCC(c3n4c(nn3)cccc4)CC1)C)oc(n2)C
• Canonical SMILES: Cc1nc(N2CCC(CC2)c2nnc3n2cccc3)c2c(n1)oc(n2)C
• InChI: InChI=1S/C18H19N7O/c1-11-19-17(15-18(20-11)26-12(2)21-15)24-9-6-13(7-10-24)16-23-22-14-5-3-4-8-25(14)16/h3-5,8,13H,6-7,9-10H2,1-2H3
• InChIKey: MQSNMUXFMJSOPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC传统名: 1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• 别名: 2,5-dimethyl-7-(4-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidin-1-yl)[1,3]oxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7397087
• LogD (pH = 7.4): 1.7406031
• Log P: 1.7406145
• 摩尔折射率: 99.4787 cm^3
• 极化性: 36.141716 Å^3
• 极化表面积: 85.24 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: 0
• Log P: 0.37
• LOG S: -6.18
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 2