1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazine

• ChemBase编号: 418950
• 分子式: C15H18N6OS
• 平均质量: 330.40802
• 单一同位素质量: 330.12628023
• SMILES: c12c(N3CCN(Cc4nc(sc4)C)CC3)ncnc1onc2C
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C15H18N6OS/c1-10-13-14(16-9-17-15(13)22-19-10)21-5-3-20(4-6-21)7-12-8-23-11(2)18-12/h8-9H,3-7H2,1-2H3
• InChIKey: LUHWSNWADBYGON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazine
• 别名: 3-methyl-4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}isoxazolo[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): 0.39726293
• LogD (pH = 7.4): 1.0496284
• Log P: 1.0694145
• 摩尔折射率: 89.5678 cm^3
• 极化性: 33.461765 Å^3
• 极化表面积: 71.18 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: 6
• 质子供体: 0
• Log P: 0.29
• LOG S: -2.21
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 3