6-amino-2-(2-{[6-(piperidin-1-yl)pyrimidin-4-yl]amino}ethyl)pyrimidin-4-ol

• ChemBase编号: 704060
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: c1(cc(ncn1)NCCc1nc(cc(n1)O)N)N1CCCCC1
• Canonical SMILES: Nc1nc(CCNc2ncnc(c2)N2CCCCC2)nc(c1)O
• InChI: InChI=1S/C15H21N7O/c16-11-8-15(23)21-12(20-11)4-5-17-13-9-14(19-10-18-13)22-6-2-1-3-7-22/h8-10H,1-7H2,(H,17,18,19)(H3,16,20,21,23)
• InChIKey: RUSYLSOJOBAFPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-2-(2-{[6-(piperidin-1-yl)pyrimidin-4-yl]amino}ethyl)pyrimidin-4-ol
• IUPAC传统名: 6-amino-2-(2-{[6-(piperidin-1-yl)pyrimidin-4-yl]amino}ethyl)pyrimidin-4-ol
• 别名: 6-amino-2-{2-[(6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.356864
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.9542431
• LogD (pH = 7.4): 2.2534473
• Log P: 2.4156659
• 摩尔折射率: 92.909 cm^3
• 极化性: 32.477825 Å^3
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.85
• LOG S: -3.93
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 5