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

• ChemBase编号: 536156
• 分子式: C18H27N5S
• 平均质量: 345.50548
• 单一同位素质量: 345.19871689
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CCN(CC2CN(CCC2)C)CC1
• Canonical SMILES: CN1CCCC(C1)CN1CCN(CC1)c1nc(C)nc2c1scc2
• InChI: InChI=1S/C18H27N5S/c1-14-19-16-5-11-24-17(16)18(20-14)23-9-7-22(8-10-23)13-15-4-3-6-21(2)12-15/h5,11,15H,3-4,6-10,12-13H2,1-2H3
• InChIKey: FLASGYUDYLAPLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methylpiperidin-3-yl)methyl]-4-{2-methylthieno[3,2-d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-[(1-methylpiperidin-3-yl)methyl]-4-{2-methylthieno[3,2-d]pyrimidin-4-yl}piperazine
• 别名: 2-methyl-4-{4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl}thieno[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): -1.8193265
• LogD (pH = 7.4): 0.79151577
• Log P: 2.9650228
• 摩尔折射率: 101.2773 cm^3
• 极化性: 39.470226 Å^3
• 极化表面积: 35.5 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: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.48
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3