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

• ChemBase编号: 472909
• 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)NCc1ncccc1
• Canonical SMILES: COc1cccc(c1)CCNc1ncnc2c1c(C)c(s2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C23H23N5O2S/c1-15-19-21(25-11-9-16-6-5-8-18(12-16)30-2)27-14-28-23(19)31-20(15)22(29)26-13-17-7-3-4-10-24-17/h3-8,10,12,14H,9,11,13H2,1-2H3,(H,26,29)(H,25,27,28)
• InChIKey: LOBBJRYYPQARAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.470466
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.504844
• LogD (pH = 7.4): 3.5241199
• Log P: 3.5243707
• 摩尔折射率: 123.087 cm^3
• 极化性: 46.05913 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: -6.3
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 7