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

• ChemBase编号: 535876
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(nc(cc(n1)C)NCCc1nc(nc(c1)O)C)c1cnccc1
• Canonical SMILES: Cc1cc(NCCc2cc(O)nc(n2)C)nc(n1)c1cccnc1
• InChI: InChI=1S/C17H18N6O/c1-11-8-15(23-17(20-11)13-4-3-6-18-10-13)19-7-5-14-9-16(24)22-12(2)21-14/h3-4,6,8-10H,5,7H2,1-2H3,(H,19,20,23)(H,21,22,24)
• InChIKey: LTNPHDXDVNUOKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.700762
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.01614
• LogD (pH = 7.4): 2.5437014
• Log P: 2.5571368
• 摩尔折射率: 103.4482 cm^3
• 极化性: 34.60016 Å^3
• 极化表面积: 96.71 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: 6
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.68
• 极化表面积: 96.71 Å^2
• 可自由旋转的化学键: 5