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

• ChemBase编号: 773217
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c12c(c(nc(n1)COC)NCC(C13CC4CC(C1)CC(C3)C4)O)cnn2C
• Canonical SMILES: COCc1nc(NCC(C23CC4CC(C3)CC(C2)C4)O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H29N5O2/c1-25-19-15(9-22-25)18(23-17(24-19)11-27-2)21-10-16(26)20-6-12-3-13(7-20)5-14(4-12)8-20/h9,12-14,16,26H,3-8,10-11H2,1-2H3,(H,21,23,24)
• InChIKey: CDGGOOUUOVACSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(adamantan-1-yl)-2-{[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 1-(adamantan-1-yl)-2-{[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino}ethanol
• 别名: 1-(1-adamantyl)-2-{[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 14.324587
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0989583
• LogD (pH = 7.4): 2.1000707
• Log P: 2.1000848
• 摩尔折射率: 115.6381 cm^3
• 极化性: 40.005505 Å^3
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.13
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 6