N-ethyl-2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 409782
• 分子式: C16H25N5S
• 平均质量: 319.4682
• 单一同位素质量: 319.18306683
• SMILES: c1(c2c(nc(n1)C)scc2)N(CCN1CCN(CC1)C)CC
• Canonical SMILES: CCN(c1nc(C)nc2c1ccs2)CCN1CCN(CC1)C
• InChI: InChI=1S/C16H25N5S/c1-4-21(11-10-20-8-6-19(3)7-9-20)15-14-5-12-22-16(14)18-13(2)17-15/h5,12H,4,6-11H2,1-3H3
• InChIKey: RNSKGAAFBQGTDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-ethyl-2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: N-ethyl-2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.12078069
• LogD (pH = 7.4): 1.7598054
• Log P: 2.7746964
• 摩尔折射率: 94.1993 cm^3
• 极化性: 35.85221 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.35
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5