N-butyl-4-[(3-methoxypropyl)amino]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 690849
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(c(c2c(s1)ncnc2NCCCOC)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1sc2c(c1C)c(NCCCOC)ncn2)C
• InChI: InChI=1S/C17H26N4O2S/c1-5-6-9-21(3)17(22)14-12(2)13-15(18-8-7-10-23-4)19-11-20-16(13)24-14/h11H,5-10H2,1-4H3,(H,18,19,20)
• InChIKey: WFOYWCOMPFVQIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.1474
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6396444
• LogD (pH = 7.4): 2.6411748
• Log P: 2.6411943
• 摩尔折射率: 100.0019 cm^3
• 极化性: 37.086674 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.71
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6