N-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 756851
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccccc1)C)C(=O)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)c1sc2c(c1C)c(NCCc1ccccc1)ncn2)(C)C
• InChI: InChI=1S/C20H24N4O2S/c1-13-15-17(21-10-9-14-7-5-4-6-8-14)22-12-23-19(15)27-16(13)18(26)24-20(2,3)11-25/h4-8,12,25H,9-11H2,1-3H3,(H,24,26)(H,21,22,23)
• InChIKey: RBWRZBBVEKGUAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-hydroxy-1,1-dimethylethyl)-5-methyl-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.500101
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.0992632
• LogD (pH = 7.4): 3.1007996
• Log P: 3.100819
• 摩尔折射率: 110.0396 cm^3
• 极化性: 40.99473 Å^3
• 极化表面积: 87.14 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: 3
• Log P: 3.52
• LOG S: -5.27
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 7