N-(5-hydroxyadamantan-2-yl)-4-{[2-(4-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 677908
• 分子式: C27H32N4O3S
• 平均质量: 492.63298
• 单一同位素质量: 492.2195119
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccc(cc1)OC)C)C(=O)NC1C2CC3(CC1CC(C2)C3)O
• Canonical SMILES: COc1ccc(cc1)CCNc1ncnc2c1c(C)c(s2)C(=O)NC1C2CC3CC1CC(C2)(C3)O
• InChI: InChI=1S/C27H32N4O3S/c1-15-21-24(28-8-7-16-3-5-20(34-2)6-4-16)29-14-30-26(21)35-23(15)25(32)31-22-18-9-17-10-19(22)13-27(33,11-17)12-18/h3-6,14,17-19,22,33H,7-13H2,1-2H3,(H,31,32)(H,28,29,30)
• InChIKey: ALFLGSDGBVYVKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.438796
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.7951343
• LogD (pH = 7.4): 3.7966738
• Log P: 3.7966936
• 摩尔折射率: 138.2858 cm^3
• 极化性: 52.38201 Å^3
• 极化表面积: 96.37 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: 5
• 质子供体: 3
• Log P: 3.86
• LOG S: -6.83
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 6