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

• ChemBase编号: 465817
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c1(nc(cc(n1)C)NCc1cc(ncn1)O)N1CCCCC1
• Canonical SMILES: Cc1cc(NCc2ncnc(c2)O)nc(n1)N1CCCCC1
• InChI: InChI=1S/C15H20N6O/c1-11-7-13(16-9-12-8-14(22)18-10-17-12)20-15(19-11)21-5-3-2-4-6-21/h7-8,10H,2-6,9H2,1H3,(H,16,19,20)(H,17,18,22)
• InChIKey: RBVYBFGKDVKSLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.684505
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.30180022
• LogD (pH = 7.4): 1.5815362
• Log P: 2.058864
• 摩尔折射率: 87.3868 cm^3
• 极化性: 31.32777 Å^3
• 极化表面积: 87.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.71
• 极化表面积: 87.06 Å^2
• 可自由旋转的化学键: 4