N-{2-[(5-methyl-4-{[1-(thiophen-2-yl)ethyl]amino}thieno[2,3-d]pyrimidin-6-yl)formamido]ethyl}acetamide

• ChemBase编号: 836827
• 分子式: C18H21N5O2S2
• 平均质量: 403.52164
• 单一同位素质量: 403.11366694
• SMILES: c12c(c(sc1ncnc2NC(c1sccc1)C)C(=O)NCCNC(=O)C)C
• Canonical SMILES: CC(=O)NCCNC(=O)c1sc2c(c1C)c(ncn2)NC(c1cccs1)C
• InChI: InChI=1S/C18H21N5O2S2/c1-10-14-16(23-11(2)13-5-4-8-26-13)21-9-22-18(14)27-15(10)17(25)20-7-6-19-12(3)24/h4-5,8-9,11H,6-7H2,1-3H3,(H,19,24)(H,20,25)(H,21,22,23)
• InChIKey: CDXZKRMSARGAEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(5-methyl-4-{[1-(thiophen-2-yl)ethyl]amino}thieno[2,3-d]pyrimidin-6-yl)formamido]ethyl}acetamide
• IUPAC传统名: N-{2-[(5-methyl-4-{[1-(thiophen-2-yl)ethyl]amino}thieno[2,3-d]pyrimidin-6-yl)formamido]ethyl}acetamide
• 别名: N-[2-(acetylamino)ethyl]-5-methyl-4-{[1-(2-thienyl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.45325
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1550846
• LogD (pH = 7.4): 2.1564105
• Log P: 2.1564274
• 摩尔折射率: 108.6376 cm^3
• 极化性: 40.37159 Å^3
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.08
• LOG S: -4.64
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 7