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

• ChemBase编号: 449065
• 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)N(C(C)C)C
• Canonical SMILES: CC(N(C(=O)c1sc2c(c1C)c(NCCc1ccccc1)ncn2)C)C
• InChI: InChI=1S/C20H24N4OS/c1-13(2)24(4)20(25)17-14(3)16-18(22-12-23-19(16)26-17)21-11-10-15-8-6-5-7-9-15/h5-9,12-13H,10-11H2,1-4H3,(H,21,22,23)
• InChIKey: NQCJOSPVBCCHBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.011387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0892887
• LogD (pH = 7.4): 4.090809
• Log P: 4.0908284
• 摩尔折射率: 108.7544 cm^3
• 极化性: 40.367012 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.9
• LOG S: -5.62
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5