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

• ChemBase编号: 773609
• 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(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(c1OC)OC)C
• InChI: InChI=1S/C22H28N4O3S/c1-6-7-11-26(3)22(27)19-14(2)17-20(24-13-25-21(17)30-19)23-12-15-9-8-10-16(28-4)18(15)29-5/h8-10,13H,6-7,11-12H2,1-5H3,(H,23,24,25)
• InChIKey: HISYDRXTLKIBNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.353636
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.0359235
• LogD (pH = 7.4): 4.037323
• Log P: 4.0373406
• 摩尔折射率: 121.632 cm^3
• 极化性: 45.491863 Å^3
• 极化表面积: 76.58 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: 1
• Log P: 3.66
• LOG S: -4.82
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5