N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-[(3-methoxypropyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 735249
• 分子式: C23H25N5O2S2
• 平均质量: 467.6069
• 单一同位素质量: 467.14496707
• SMILES: c1(c(c2c(s1)ncnc2NCCCOC)C)C(=O)NCc1nc(sc1)Cc1ccccc1
• Canonical SMILES: COCCCNc1ncnc2c1c(C)c(s2)C(=O)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C23H25N5O2S2/c1-15-19-21(24-9-6-10-30-2)26-14-27-23(19)32-20(15)22(29)25-12-17-13-31-18(28-17)11-16-7-4-3-5-8-16/h3-5,7-8,13-14H,6,9-12H2,1-2H3,(H,25,29)(H,24,26,27)
• InChIKey: OPNIBBQZGMOBMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.412935
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.513795
• LogD (pH = 7.4): 3.5157368
• Log P: 3.5157616
• 摩尔折射率: 129.693 cm^3
• 极化性: 48.448315 Å^3
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.87
• LOG S: -6.37
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 9