6-(4-ethylpiperazine-1-carbonyl)-5-methyl-N-[1-(thiophen-2-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 561926
• 分子式: C20H25N5OS2
• 平均质量: 415.5754
• 单一同位素质量: 415.15005245
• SMILES: c1(c(c2c(s1)ncnc2NC(c1sccc1)C)C)C(=O)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1sc2c(c1C)c(ncn2)NC(c1cccs1)C
• InChI: InChI=1S/C20H25N5OS2/c1-4-24-7-9-25(10-8-24)20(26)17-13(2)16-18(21-12-22-19(16)28-17)23-14(3)15-6-5-11-27-15/h5-6,11-12,14H,4,7-10H2,1-3H3,(H,21,22,23)
• InChIKey: WSHQYQZNZYMZFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-ethylpiperazine-1-carbonyl)-5-methyl-N-[1-(thiophen-2-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 6-(4-ethylpiperazine-1-carbonyl)-5-methyl-N-[1-(thiophen-2-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: 6-[(4-ethyl-1-piperazinyl)carbonyl]-5-methyl-N-[1-(2-thienyl)ethyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.38915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5412905
• LogD (pH = 7.4): 3.5130775
• Log P: 3.5621684
• 摩尔折射率: 116.9394 cm^3
• 极化性: 43.59372 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 3.62
• LOG S: -4.32
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4