N-(2-hydroxy-2-phenylethyl)-4-{[2-(2-methoxyphenyl)ethyl]amino}-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 534713
• 分子式: C26H28N4O3S
• 平均质量: 476.59052
• 单一同位素质量: 476.18821178
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c(OC)cccc1)C)C(=O)N(CC(c1ccccc1)O)C
• Canonical SMILES: COc1ccccc1CCNc1ncnc2c1c(C)c(s2)C(=O)N(CC(c1ccccc1)O)C
• InChI: InChI=1S/C26H28N4O3S/c1-17-22-24(27-14-13-19-11-7-8-12-21(19)33-3)28-16-29-25(22)34-23(17)26(32)30(2)15-20(31)18-9-5-4-6-10-18/h4-12,16,20,31H,13-15H2,1-3H3,(H,27,28,29)
• InChIKey: ZSMWAJAIIGBGGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.092514
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.252372
• LogD (pH = 7.4): 4.253893
• Log P: 4.2539124
• 摩尔折射率: 136.6253 cm^3
• 极化性: 51.256603 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.25
• LOG S: -6.09
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 8