5-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]pentan-1-ol

• ChemBase编号: 333746
• 分子式: C14H23N3O
• 平均质量: 249.35192
• 单一同位素质量: 249.18411237
• SMILES: c1(nc(cc(n1)C)C1CCC1)NCCCCCO
• Canonical SMILES: OCCCCCNc1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C14H23N3O/c1-11-10-13(12-6-5-7-12)17-14(16-11)15-8-3-2-4-9-18/h10,12,18H,2-9H2,1H3,(H,15,16,17)
• InChIKey: XIXCCYDVQCTKGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]pentan-1-ol
• IUPAC传统名: 5-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]pentan-1-ol
• 别名: 5-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]pentan-1-ol

理论计算性质

JChem

• Acid pKa: 16.194902
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9310273
• LogD (pH = 7.4): 2.0189464
• Log P: 2.0201938
• 摩尔折射率: 74.4486 cm^3
• 极化性: 27.826254 Å^3
• 极化表面积: 58.04 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: 2
• Log P: 2.19
• LOG S: -2.89
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 7