1-[1-(1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)ethyl]-4-methylpiperazine

• ChemBase编号: 377372
• 分子式: C20H31N5S
• 平均质量: 373.55864
• 单一同位素质量: 373.23001702
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)c1ncnc2c1c(C)c(s2)C)C
• InChI: InChI=1S/C20H31N5S/c1-14-16(3)26-20-18(14)19(21-13-22-20)25-7-5-17(6-8-25)15(2)24-11-9-23(4)10-12-24/h13,15,17H,5-12H2,1-4H3
• InChIKey: KIISZODRVDKBFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)ethyl]-4-methylpiperazine
• IUPAC传统名: 1-[1-(1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)ethyl]-4-methylpiperazine
• 别名: 5,6-dimethyl-4-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}thieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5184587
• LogD (pH = 7.4): 1.8276764
• Log P: 3.9061074
• 摩尔折射率: 111.5926 cm^3
• 极化性: 42.40418 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: 2.79
• LOG S: -3.3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3