1-[4-(5-methyl-4-{[1-(thiophen-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 561694
• 分子式: C20H23N5O2S2
• 平均质量: 429.55892
• 单一同位素质量: 429.129317
• SMILES: c1(c(c2c(s1)ncnc2NC(c1sccc1)C)C)C(=O)N1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)C(=O)c1sc2c(c1C)c(ncn2)NC(c1cccs1)C
• InChI: InChI=1S/C20H23N5O2S2/c1-12-16-18(23-13(2)15-5-4-10-28-15)21-11-22-19(16)29-17(12)20(27)25-8-6-24(7-9-25)14(3)26/h4-5,10-11,13H,6-9H2,1-3H3,(H,21,22,23)
• InChIKey: QZUUULGRCAMBSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-methyl-4-{[1-(thiophen-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(5-methyl-4-{[1-(thiophen-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]ethanone
• 别名: 6-[(4-acetyl-1-piperazinyl)carbonyl]-5-methyl-N-[1-(2-thienyl)ethyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -4.36
• 极化表面积: 78.43 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.38915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.430932
• LogD (pH = 7.4): 2.4322379
• Log P: 2.4322546
• 摩尔折射率: 116.462 cm^3
• 极化性: 43.3197 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4