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

• ChemBase编号: 490178
• 分子式: C22H26N4O3S
• 平均质量: 426.53184
• 单一同位素质量: 426.17256171
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)N(C1CCOC1)C
• Canonical SMILES: COc1cccc(c1)CCNc1ncnc2c1c(C)c(s2)C(=O)N(C1COCC1)C
• InChI: InChI=1S/C22H26N4O3S/c1-14-18-20(23-9-7-15-5-4-6-17(11-15)28-3)24-13-25-21(18)30-19(14)22(27)26(2)16-8-10-29-12-16/h4-6,11,13,16H,7-10,12H2,1-3H3,(H,23,24,25)
• InChIKey: WAXCUKUWLNFLOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.01113
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0594625
• LogD (pH = 7.4): 3.0609813
• Log P: 3.0610006
• 摩尔折射率: 119.6603 cm^3
• 极化性: 44.711464 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.77
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6