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

• ChemBase编号: 685264
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccccc1)C)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1sc2c(c1C)c(NCCc1ccccc1)ncn2)C
• InChI: InChI=1S/C20H24N4OS/c1-13(2)11-22-19(25)17-14(3)16-18(23-12-24-20(16)26-17)21-10-9-15-7-5-4-6-8-15/h4-8,12-13H,9-11H2,1-3H3,(H,22,25)(H,21,23,24)
• InChIKey: BBDSDNBRUOXOGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.627053
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.3365107
• LogD (pH = 7.4): 4.3380527
• Log P: 4.338073
• 摩尔折射率: 108.4345 cm^3
• 极化性: 40.366974 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 4.83
• LOG S: -6.06
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6