4-[(dimethylamino)methyl]-1-(pyrimidin-4-yl)azepan-4-ol

• ChemBase编号: 715035
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: N1(c2ncncc2)CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)c1ccncn1)C
• InChI: InChI=1S/C13H22N4O/c1-16(2)10-13(18)5-3-8-17(9-6-13)12-4-7-14-11-15-12/h4,7,11,18H,3,5-6,8-10H2,1-2H3
• InChIKey: NRCLFBCZNJAEIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-(pyrimidin-4-yl)azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-(pyrimidin-4-yl)azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-pyrimidin-4-ylazepan-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): -3.0366817
• LogD (pH = 7.4): -1.5284437
• Log P: 0.53007233
• 摩尔折射率: 73.742 cm^3
• 极化性: 27.665234 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: -0.09
• LOG S: -0.1
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3