4-[(dimethylamino)methyl]-1-{2-methylthieno[3,2-d]pyrimidin-4-yl}azepan-4-ol

• ChemBase编号: 723124
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)c1nc(C)nc2c1scc2)C
• InChI: InChI=1S/C16H24N4OS/c1-12-17-13-5-10-22-14(13)15(18-12)20-8-4-6-16(21,7-9-20)11-19(2)3/h5,10,21H,4,6-9,11H2,1-3H3
• InChIKey: UFRLLMKAKOFWTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-{2-methylthieno[3,2-d]pyrimidin-4-yl}azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-{2-methylthieno[3,2-d]pyrimidin-4-yl}azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-(2-methylthieno[3,2-d]pyrimidin-4-yl)azepan-4-ol

理论计算性质

JChem

• Acid pKa: 14.369633
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2927488
• LogD (pH = 7.4): 0.19216625
• Log P: 2.2528343
• 摩尔折射率: 91.3345 cm^3
• 极化性: 35.601326 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.79
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3