2-[({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]adamantan-2-ol

• ChemBase编号: 767097
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c12c(c(nc(n1)C)NCC1(C3CC4CC1CC(C3)C4)O)cnn2C
• Canonical SMILES: Cc1nc(NCC2(O)C3CC4CC2CC(C3)C4)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H25N5O/c1-10-21-16(15-8-20-23(2)17(15)22-10)19-9-18(24)13-4-11-3-12(6-13)7-14(18)5-11/h8,11-14,24H,3-7,9H2,1-2H3,(H,19,21,22)
• InChIKey: VOWVXSNZPODSNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]adamantan-2-ol
• IUPAC传统名: 2-[({1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]adamantan-2-ol
• 别名: 2-{[(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-2-adamantanol

理论计算性质

JChem

• Acid pKa: 13.976087
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5684139
• LogD (pH = 7.4): 1.7727915
• Log P: 1.7761425
• 摩尔折射率: 104.6698 cm^3
• 极化性: 35.547394 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.33
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 3