4-[(dimethylamino)methyl]-1-(5-methylpyrimidin-2-yl)azepan-4-ol

• ChemBase编号: 490889
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(N2CCC(CN(C)C)(O)CCC2)ncc(cn1)C
• Canonical SMILES: CN(CC1(O)CCCN(CC1)c1ncc(cn1)C)C
• InChI: InChI=1S/C14H24N4O/c1-12-9-15-13(16-10-12)18-7-4-5-14(19,6-8-18)11-17(2)3/h9-10,19H,4-8,11H2,1-3H3
• InChIKey: NOJYNRJAWBPXPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-(5-methylpyrimidin-2-yl)azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-(5-methylpyrimidin-2-yl)azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-(5-methylpyrimidin-2-yl)azepan-4-ol

理论计算性质

JChem

• Acid pKa: 14.369556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.247388
• LogD (pH = 7.4): -0.9276041
• Log P: 1.1278223
• 摩尔折射率: 78.4157 cm^3
• 极化性: 29.433353 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: 1.31
• LOG S: -1.24
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3