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

• ChemBase编号: 655634
• 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)NCCC(C)C
• Canonical SMILES: COCCCNc1ncnc2c1c(C)c(s2)C(=O)NCCC(C)C
• InChI: InChI=1S/C17H26N4O2S/c1-11(2)6-8-19-16(22)14-12(3)13-15(18-7-5-9-23-4)20-10-21-17(13)24-14/h10-11H,5-9H2,1-4H3,(H,19,22)(H,18,20,21)
• InChIKey: ZJBXMAPNRFRITK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.630524
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7029674
• LogD (pH = 7.4): 2.7045176
• Log P: 2.7045374
• 摩尔折射率: 99.6538 cm^3
• 极化性: 37.086643 Å^3
• 极化表面积: 76.14 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: 2
• Log P: 3.48
• LOG S: -5.01
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7