4-(ethylamino)-5-methyl-N-[3-(propan-2-yloxy)propyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 368115
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: c1(c(c2c(s1)ncnc2NCC)C)C(=O)NCCCOC(C)C
• Canonical SMILES: CCNc1ncnc2c1c(C)c(s2)C(=O)NCCCOC(C)C
• InChI: InChI=1S/C16H24N4O2S/c1-5-17-14-12-11(4)13(23-16(12)20-9-19-14)15(21)18-7-6-8-22-10(2)3/h9-10H,5-8H2,1-4H3,(H,18,21)(H,17,19,20)
• InChIKey: VLBZVXMBTHBZFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(ethylamino)-5-methyl-N-[3-(propan-2-yloxy)propyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-(ethylamino)-N-(3-isopropoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-(ethylamino)-N-(3-isopropoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.62954
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2222288
• LogD (pH = 7.4): 2.2237904
• Log P: 2.2238102
• 摩尔折射率: 95.1476 cm^3
• 极化性: 35.250645 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: 3.01
• LOG S: -4.93
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5