1-{7-methylthieno[3,2-d]pyrimidin-4-yl}-4-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperazine

• ChemBase编号: 775665
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c12c(N3CCN(Cc4nc(oc4)C(C)C)CC3)ncnc2c(cs1)C
• Canonical SMILES: CC(c1occ(n1)CN1CCN(CC1)c1ncnc2c1scc2C)C
• InChI: InChI=1S/C18H23N5OS/c1-12(2)18-21-14(9-24-18)8-22-4-6-23(7-5-22)17-16-15(19-11-20-17)13(3)10-25-16/h9-12H,4-8H2,1-3H3
• InChIKey: CBKSHMIUVGAILQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-methylthieno[3,2-d]pyrimidin-4-yl}-4-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-4-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperazine
• 别名: 4-{4-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl}-7-methylthieno[3,2-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9292212
• LogD (pH = 7.4): 3.4749775
• Log P: 3.4890761
• 摩尔折射率: 99.9657 cm^3
• 极化性: 38.63181 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.04
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4