N,5-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 584164
• 分子式: C22H23N5OS2
• 平均质量: 437.58092
• 单一同位素质量: 437.13440238
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccccc1)C)C(=O)N(Cc1nc(cs1)C)C
• Canonical SMILES: Cc1csc(n1)CN(C(=O)c1sc2c(c1C)c(NCCc1ccccc1)ncn2)C
• InChI: InChI=1S/C22H23N5OS2/c1-14-12-29-17(26-14)11-27(3)22(28)19-15(2)18-20(24-13-25-21(18)30-19)23-10-9-16-7-5-4-6-8-16/h4-8,12-13H,9-11H2,1-3H3,(H,23,24,25)
• InChIKey: OITCPVCDHSXISH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N,5-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N,5-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 19.011158
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9035645
• LogD (pH = 7.4): 3.9052267
• Log P: 3.905248
• 摩尔折射率: 123.3265 cm^3
• 极化性: 45.82512 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: 4.09
• LOG S: -5.96
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7