6-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]hexan-1-ol

• ChemBase编号: 712772
• 分子式: C15H25N3O
• 平均质量: 263.3785
• 单一同位素质量: 263.19976244
• SMILES: c1(nc(cc(n1)CCCCCCO)C)N1CCCC1
• Canonical SMILES: OCCCCCCc1cc(C)nc(n1)N1CCCC1
• InChI: InChI=1S/C15H25N3O/c1-13-12-14(8-4-2-3-7-11-19)17-15(16-13)18-9-5-6-10-18/h12,19H,2-11H2,1H3
• InChIKey: HGOUCOFNCIKMSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]hexan-1-ol
• IUPAC传统名: 6-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]hexan-1-ol
• 别名: 6-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)hexan-1-ol

理论计算性质

JChem

• Acid pKa: 16.843943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4639235
• LogD (pH = 7.4): 2.5460775
• Log P: 2.547235
• 摩尔折射率: 78.7805 cm^3
• 极化性: 29.667475 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.75
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 7