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

• ChemBase编号: 381499
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(c(OC)ccc1)OC)C)C(=O)NCC(C)C
• Canonical SMILES: COc1c(cccc1OC)CNc1ncnc2c1c(C)c(s2)C(=O)NCC(C)C
• InChI: InChI=1S/C21H26N4O3S/c1-12(2)9-23-20(26)18-13(3)16-19(24-11-25-21(16)29-18)22-10-14-7-6-8-15(27-4)17(14)28-5/h6-8,11-12H,9-10H2,1-5H3,(H,23,26)(H,22,24,25)
• InChIKey: WEJIZVYZNISBBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.62536
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.7326336
• LogD (pH = 7.4): 3.7340508
• Log P: 3.7340689
• 摩尔折射率: 116.6059 cm^3
• 极化性: 43.654274 Å^3
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.84
• LOG S: -5.19
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 5