methyl 4-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase编号: 763500
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: c12c(c(sc1ncnc2N1CCC(CN(C)C)(O)CCC1)C(=O)OC)C
• Canonical SMILES: COC(=O)c1sc2c(c1C)c(ncn2)N1CCCC(CC1)(O)CN(C)C
• InChI: InChI=1S/C18H26N4O3S/c1-12-13-15(19-11-20-16(13)26-14(12)17(23)25-4)22-8-5-6-18(24,7-9-22)10-21(2)3/h11,24H,5-10H2,1-4H3
• InChIKey: HWYJAWZLADXSJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC传统名: methyl 4-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• 别名: methyl 4-{4-[(dimethylamino)methyl]-4-hydroxy-1-azepanyl}-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

理论计算性质

JChem

• Acid pKa: 14.369634
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9582582
• LogD (pH = 7.4): 0.36739475
• Log P: 2.4228969
• 摩尔折射率: 103.8853 cm^3
• 极化性: 39.420036 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.24
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5