N-[2-(4-methoxyphenyl)ethyl]-5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 693215
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccc(cc1)OC)C)C(=O)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)CCNc1ncnc2c1c(C)c(s2)C(=O)N1CCCC1
• InChI: InChI=1S/C21H24N4O2S/c1-14-17-19(22-10-9-15-5-7-16(27-2)8-6-15)23-13-24-20(17)28-18(14)21(26)25-11-3-4-12-25/h5-8,13H,3-4,9-12H2,1-2H3,(H,22,23,24)
• InChIKey: RQEPFSXPMIFBAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: N-[2-(4-methoxyphenyl)ethyl]-5-methyl-6-(1-pyrrolidinylcarbonyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.011356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.564032
• LogD (pH = 7.4): 3.5655522
• Log P: 3.5655718
• 摩尔折射率: 113.5912 cm^3
• 极化性: 42.163864 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -5.35
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5