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

• ChemBase编号: 530941
• 分子式: C23H23N5O2S
• 平均质量: 433.52602
• 单一同位素质量: 433.157246
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)NCc1ccncc1
• Canonical SMILES: COc1cccc(c1)CCNc1ncnc2c1c(C)c(s2)C(=O)NCc1ccncc1
• InChI: InChI=1S/C23H23N5O2S/c1-15-19-21(25-11-8-16-4-3-5-18(12-16)30-2)27-14-28-23(19)31-20(15)22(29)26-13-17-6-9-24-10-7-17/h3-7,9-10,12,14H,8,11,13H2,1-2H3,(H,26,29)(H,25,27,28)
• InChIKey: JUBZMWAXSRYYLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.562593
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.3316562
• LogD (pH = 7.4): 3.4412582
• Log P: 3.442899
• 摩尔折射率: 123.6092 cm^3
• 极化性: 46.058037 Å^3
• 极化表面积: 89.03 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: 3.76
• LOG S: -6.04
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 7