N-butyl-4-{[2-(dimethylamino)ethyl]amino}-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 618205
• 分子式: C17H27N5OS
• 平均质量: 349.49418
• 单一同位素质量: 349.19363151
• SMILES: c1(c(c2c(s1)ncnc2NCCN(C)C)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1sc2c(c1C)c(NCCN(C)C)ncn2)C
• InChI: InChI=1S/C17H27N5OS/c1-6-7-9-22(5)17(23)14-12(2)13-15(18-8-10-21(3)4)19-11-20-16(13)24-14/h11H,6-10H2,1-5H3,(H,18,19,20)
• InChIKey: UTDLBZFHOQDENC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-4-{[2-(dimethylamino)ethyl]amino}-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-butyl-4-{[2-(dimethylamino)ethyl]amino}-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-butyl-4-{[2-(dimethylamino)ethyl]amino}-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 18.403198
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38727272
• LogD (pH = 7.4): 1.3159866
• Log P: 2.6468546
• 摩尔折射率: 102.1121 cm^3
• 极化性: 37.906605 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 2.76
• LOG S: -2.63
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5