2-amino-6-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]pyrimidin-4-ol

• ChemBase编号: 434453
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1c(N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)cc(nc1N)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)c1cc(O)nc(n1)N
• InChI: InChI=1S/C19H20N4O2/c20-19-21-17(10-18(25)22-19)23-8-7-15(16(24)11-23)14-6-5-12-3-1-2-4-13(12)9-14/h1-6,9-10,15-16,24H,7-8,11H2,(H3,20,21,22,25)/t15-,16+/m0/s1
• InChIKey: LPSHLRBDSYPRHE-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]pyrimidin-4-ol
• IUPAC传统名: 2-amino-6-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]pyrimidin-4-ol
• 别名: 2-amino-6-[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.54695
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.1548367
• LogD (pH = 7.4): 3.1566787
• Log P: 3.1567051
• 摩尔折射率: 98.9255 cm^3
• 极化性: 37.534046 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.67
• LOG S: -3.08
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 2