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

• ChemBase编号: 672353
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccccc1)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1sc2c(c1C)c(NCCc1ccccc1)ncn2)C
• InChI: InChI=1S/C21H26N4OS/c1-4-5-13-25(3)21(26)18-15(2)17-19(23-14-24-20(17)27-18)22-12-11-16-9-7-6-8-10-16/h6-10,14H,4-5,11-13H2,1-3H3,(H,22,23,24)
• InChIKey: BAFXWFNIGZSMGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.011623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6398025
• LogD (pH = 7.4): 4.641325
• Log P: 4.6413445
• 摩尔折射率: 113.4606 cm^3
• 极化性: 42.208576 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 4.65
• LOG S: -5.4
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6