1-{2-[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]pyrimidin-4-yl}piperidin-3-ol

• ChemBase编号: 631409
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: n1c(N(Cc2cnc(nc2)NC)C)nccc1N1CC(O)CCC1
• Canonical SMILES: CNc1ncc(cn1)CN(c1nccc(n1)N1CCCC(C1)O)C
• InChI: InChI=1S/C16H23N7O/c1-17-15-19-8-12(9-20-15)10-22(2)16-18-6-5-14(21-16)23-7-3-4-13(24)11-23/h5-6,8-9,13,24H,3-4,7,10-11H2,1-2H3,(H,17,19,20)
• InChIKey: SOZODDSBNXGAEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.860966
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.120615125
• LogD (pH = 7.4): 1.1550692
• Log P: 1.2670561
• 摩尔折射率: 96.7592 cm^3
• 极化性: 34.40354 Å^3
• 极化表面积: 90.3 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: 2
• Log P: 1.37
• LOG S: -2.77
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 5