N-(5-hydroxyadamantan-2-yl)-5-methyl-4-{[(5-methylfuran-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 620292
• 分子式: C24H28N4O3S
• 平均质量: 452.56912
• 单一同位素质量: 452.18821178
• SMILES: c1(c(c2c(s1)ncnc2NCc1oc(cc1)C)C)C(=O)NC1C2CC3(CC1CC(C2)C3)O
• Canonical SMILES: Cc1ccc(o1)CNc1ncnc2c1c(C)c(s2)C(=O)NC1C2CC3CC1CC(C2)(C3)O
• InChI: InChI=1S/C24H28N4O3S/c1-12-3-4-17(31-12)10-25-21-18-13(2)20(32-23(18)27-11-26-21)22(29)28-19-15-5-14-6-16(19)9-24(30,7-14)8-15/h3-4,11,14-16,19,30H,5-10H2,1-2H3,(H,28,29)(H,25,26,27)
• InChIKey: CCFVMSQYZMUHMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-hydroxyadamantan-2-yl)-5-methyl-4-{[(5-methylfuran-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(5-hydroxyadamantan-2-yl)-5-methyl-4-{[(5-methylfuran-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(5-hydroxy-2-adamantyl)-5-methyl-4-{[(5-methyl-2-furyl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.431219
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.9241347
• LogD (pH = 7.4): 2.9254942
• Log P: 2.9255116
• 摩尔折射率: 124.6082 cm^3
• 极化性: 46.75454 Å^3
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.97
• LOG S: -6.51
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 5