4-[(dimethylamino)methyl]-1-(5,6-dimethylpyrimidin-4-yl)azepan-4-ol

• ChemBase编号: 818381
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(c(c(ncn1)C)C)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)c1ncnc(c1C)C)C
• InChI: InChI=1S/C15H26N4O/c1-12-13(2)16-11-17-14(12)19-8-5-6-15(20,7-9-19)10-18(3)4/h11,20H,5-10H2,1-4H3
• InChIKey: UUDMWLCENGRHCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-(5,6-dimethylpyrimidin-4-yl)azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-(5,6-dimethylpyrimidin-4-yl)azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-(5,6-dimethylpyrimidin-4-yl)azepan-4-ol

理论计算性质

JChem

• Acid pKa: 14.369634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6738987
• LogD (pH = 7.4): -0.8915121
• Log P: 1.1748639
• 摩尔折射率: 83.3747 cm^3
• 极化性: 31.19295 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: 0.83
• LOG S: -1.24
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3