4-{[2-(3-methoxyphenyl)ethyl]amino}-N,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 694728
• 分子式: C22H23N5O2S2
• 平均质量: 453.58032
• 单一同位素质量: 453.129317
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)N(Cc1nccs1)C
• Canonical SMILES: COc1cccc(c1)CCNc1ncnc2c1c(C)c(s2)C(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C22H23N5O2S2/c1-14-18-20(24-8-7-15-5-4-6-16(11-15)29-3)25-13-26-21(18)31-19(14)22(28)27(2)12-17-23-9-10-30-17/h4-6,9-11,13H,7-8,12H2,1-3H3,(H,24,25,26)
• InChIKey: AAICTTYGWOFMGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3-methoxyphenyl)ethyl]amino}-N,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[2-(3-methoxyphenyl)ethyl]amino}-N,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[2-(3-methoxyphenyl)ethyl]amino}-N,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 19.011055
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6144757
• LogD (pH = 7.4): 3.6161847
• Log P: 3.6162066
• 摩尔折射率: 125.1982 cm^3
• 极化性: 46.604214 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: 3.51
• LOG S: -5.22
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 7