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

• ChemBase编号: 703862
• 分子式: C24H25N5O2S
• 平均质量: 447.5526
• 单一同位素质量: 447.17289607
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)NCCc1ncccc1
• Canonical SMILES: COc1cccc(c1)CCNc1ncnc2c1c(C)c(s2)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C24H25N5O2S/c1-16-20-22(26-12-9-17-6-5-8-19(14-17)31-2)28-15-29-24(20)32-21(16)23(30)27-13-10-18-7-3-4-11-25-18/h3-8,11,14-15H,9-10,12-13H2,1-2H3,(H,27,30)(H,26,28,29)
• InChIKey: JBGRXBOKXQTDPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.625236
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.7158248
• LogD (pH = 7.4): 3.760779
• Log P: 3.7613835
• 摩尔折射率: 127.7864 cm^3
• 极化性: 47.90025 Å^3
• 极化表面积: 89.03 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: 2
• Log P: 3.89
• LOG S: -6.76
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 8