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

• ChemBase编号: 533770
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: c1(c(c2c(s1)ncnc2NCCCOC)C)C(=O)NC(C)(C)C
• Canonical SMILES: COCCCNc1ncnc2c1c(C)c(s2)C(=O)NC(C)(C)C
• InChI: InChI=1S/C16H24N4O2S/c1-10-11-13(17-7-6-8-22-5)18-9-19-15(11)23-12(10)14(21)20-16(2,3)4/h9H,6-8H2,1-5H3,(H,20,21)(H,17,18,19)
• InChIKey: JXJKFJNOQZZNGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.861197
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1460137
• LogD (pH = 7.4): 2.1475592
• Log P: 2.147579
• 摩尔折射率: 95.0372 cm^3
• 极化性: 35.250652 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.54
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6