4-{[(2-methoxyphenyl)methyl]amino}-N,5-dimethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 789367
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(OC)cccc1)C)C(=O)N(CC(C)C)C
• Canonical SMILES: COc1ccccc1CNc1ncnc2c1c(C)c(s2)C(=O)N(CC(C)C)C
• InChI: InChI=1S/C21H26N4O2S/c1-13(2)11-25(4)21(26)18-14(3)17-19(23-12-24-20(17)28-18)22-10-15-8-6-7-9-16(15)27-5/h6-9,12-13H,10-11H2,1-5H3,(H,22,23,24)
• InChIKey: QCFPKMAWFHKIAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2-methoxyphenyl)methyl]amino}-N,5-dimethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[(2-methoxyphenyl)methyl]amino}-N,5-dimethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-isobutyl-4-[(2-methoxybenzyl)amino]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 17.359425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.113999
• LogD (pH = 7.4): 4.1153984
• Log P: 4.115416
• 摩尔折射率: 115.0394 cm^3
• 极化性: 42.962677 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 3.79
• LOG S: -5.13
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5