N-(2-hydroxybutyl)-5-methyl-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 582913
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccccc1)C)C(=O)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)c1sc2c(c1C)c(NCCc1ccccc1)ncn2)O
• InChI: InChI=1S/C20H24N4O2S/c1-3-15(25)11-22-19(26)17-13(2)16-18(23-12-24-20(16)27-17)21-10-9-14-7-5-4-6-8-14/h4-8,12,15,25H,3,9-11H2,1-2H3,(H,22,26)(H,21,23,24)
• InChIKey: NAPRMOHJYBXJGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.41584
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.3412042
• LogD (pH = 7.4): 3.342745
• Log P: 3.3427649
• 摩尔折射率: 109.9254 cm^3
• 极化性: 40.99472 Å^3
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.65
• LOG S: -5.56
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 7