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

• ChemBase编号: 356776
• 分子式: C22H28N4O3S
• 平均质量: 428.54772
• 单一同位素质量: 428.18821178
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(c(OC)ccc1)OC)C)C(=O)N(CC(C)C)C
• Canonical SMILES: COc1c(cccc1OC)CNc1ncnc2c1c(C)c(s2)C(=O)N(CC(C)C)C
• InChI: InChI=1S/C22H28N4O3S/c1-13(2)11-26(4)22(27)19-14(3)17-20(24-12-25-21(17)30-19)23-10-15-8-7-9-16(28-5)18(15)29-6/h7-9,12-13H,10-11H2,1-6H3,(H,23,24,25)
• InChIKey: CKMSXKBHIBIYOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.353624
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.956328
• LogD (pH = 7.4): 3.9577272
• Log P: 3.957745
• 摩尔折射率: 121.5026 cm^3
• 极化性: 45.491867 Å^3
• 极化表面积: 76.58 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: 1
• Log P: 3.53
• LOG S: -5.08
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5