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

• ChemBase编号: 413387
• 分子式: C24H25N5O2S
• 平均质量: 447.5526
• 单一同位素质量: 447.17289607
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc(OC)ccc1)C)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: COc1cccc(c1)CNc1ncnc2c1c(C)c(s2)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C24H25N5O2S/c1-16-20-22(26-14-17-7-6-9-19(13-17)31-3)27-15-28-23(20)32-21(16)24(30)29(2)12-10-18-8-4-5-11-25-18/h4-9,11,13,15H,10,12,14H2,1-3H3,(H,26,27,28)
• InChIKey: GWYPKSRDZNUEKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.50706
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6510057
• LogD (pH = 7.4): 3.695796
• Log P: 3.6963983
• 摩尔折射率: 127.9281 cm^3
• 极化性: 47.97374 Å^3
• 极化表面积: 80.24 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: 2.93
• LOG S: -5.27
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 7