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

• ChemBase编号: 651356
• 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)NCC(C)C
• Canonical SMILES: COCCCNc1ncnc2c1c(C)c(s2)C(=O)NCC(C)C
• InChI: InChI=1S/C16H24N4O2S/c1-10(2)8-18-15(21)13-11(3)12-14(17-6-5-7-22-4)19-9-20-16(12)23-13/h9-10H,5-8H2,1-4H3,(H,18,21)(H,17,19,20)
• InChIKey: KTDFSFUVFJPPHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.627097
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3363528
• LogD (pH = 7.4): 2.3379028
• Log P: 2.3379226
• 摩尔折射率: 94.9758 cm^3
• 极化性: 35.25064 Å^3
• 极化表面积: 76.14 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: 2
• Log P: 2.95
• LOG S: -4.5
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6