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

• ChemBase编号: 640592
• 分子式: C21H25N5O2S2
• 平均质量: 443.5855
• 单一同位素质量: 443.14496707
• SMILES: c1(c(c2c(s1)ncnc2NC(c1sccc1)CC)C)C(=O)N1CCN(C(=O)C)CC1
• Canonical SMILES: CCC(c1cccs1)Nc1ncnc2c1c(C)c(s2)C(=O)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H25N5O2S2/c1-4-15(16-6-5-11-29-16)24-19-17-13(2)18(30-20(17)23-12-22-19)21(28)26-9-7-25(8-10-26)14(3)27/h5-6,11-12,15H,4,7-10H2,1-3H3,(H,22,23,24)
• InChIKey: SNEFFCHMFPBMKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-methyl-4-{[1-(thiophen-2-yl)propyl]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)propyl]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)propyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.248323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9534616
• LogD (pH = 7.4): 2.9547606
• Log P: 2.954777
• 摩尔折射率: 120.986 cm^3
• 极化性: 45.152653 Å^3
• 极化表面积: 78.43 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: 2.64
• LOG S: -4.3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4