N,5-dimethyl-N-[2-(pyridin-2-yl)ethyl]-4-{[1-(thiophen-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 673850
• 分子式: C22H23N5OS2
• 平均质量: 437.58092
• 单一同位素质量: 437.13440238
• SMILES: c1(c(c2c(s1)ncnc2NC(c1sccc1)C)C)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(ncn2)NC(c1cccs1)C)CCc1ccccn1
• InChI: InChI=1S/C22H23N5OS2/c1-14-18-20(26-15(2)17-8-6-12-29-17)24-13-25-21(18)30-19(14)22(28)27(3)11-9-16-7-4-5-10-23-16/h4-8,10,12-13,15H,9,11H2,1-3H3,(H,24,25,26)
• InChIKey: LCNRWDCFDIWNPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.389446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.138227
• LogD (pH = 7.4): 4.1829247
• Log P: 4.183526
• 摩尔折射率: 122.7736 cm^3
• 极化性: 45.959267 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 2.97
• LOG S: -5.49
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7