2-({6-[(1-cycloheptylpiperidin-3-yl)amino]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 646930
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: N1(CC(Nc2ncnc(c2)NCCO)CCC1)C1CCCCCC1
• Canonical SMILES: OCCNc1ncnc(c1)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C18H31N5O/c24-11-9-19-17-12-18(21-14-20-17)22-15-6-5-10-23(13-15)16-7-3-1-2-4-8-16/h12,14-16,24H,1-11,13H2,(H2,19,20,21,22)
• InChIKey: YMOCXLMACWZZBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[(1-cycloheptylpiperidin-3-yl)amino]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({6-[(1-cycloheptylpiperidin-3-yl)amino]pyrimidin-4-yl}amino)ethanol
• 别名: 2-({6-[(1-cycloheptyl-3-piperidinyl)amino]-4-pyrimidinyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.585561
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.1953642
• LogD (pH = 7.4): -0.09013502
• Log P: 2.222153
• 摩尔折射率: 100.8747 cm^3
• 极化性: 37.27972 Å^3
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 4.23
• LOG S: -4.24
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 6