5-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}pentan-1-ol

• ChemBase编号: 789282
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c1(nc(cc(n1)C)NCCCCCO)c1cnccc1
• Canonical SMILES: OCCCCCNc1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C15H20N4O/c1-12-10-14(17-8-3-2-4-9-20)19-15(18-12)13-6-5-7-16-11-13/h5-7,10-11,20H,2-4,8-9H2,1H3,(H,17,18,19)
• InChIKey: JPFCXSAMIJHRBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}pentan-1-ol
• IUPAC传统名: 5-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}pentan-1-ol
• 别名: 5-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]pentan-1-ol

理论计算性质

JChem

• Acid pKa: 16.843914
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.28085
• LogD (pH = 7.4): 1.8113637
• Log P: 1.8249042
• 摩尔折射率: 91.4786 cm^3
• 极化性: 30.64546 Å^3
• 极化表面积: 70.93 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: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -2.78
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 7