{1-[2-({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]piperidin-2-yl}methanol

• ChemBase编号: 713534
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: n1n(c2c(c1C)c(ncn2)NCCN1C(CO)CCCC1)C
• Canonical SMILES: OCC1CCCCN1CCNc1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C15H24N6O/c1-11-13-14(17-10-18-15(13)20(2)19-11)16-6-8-21-7-4-3-5-12(21)9-22/h10,12,22H,3-9H2,1-2H3,(H,16,17,18)
• InChIKey: NQGFZTDGRKVYJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]piperidin-2-yl}methanol
• IUPAC传统名: {1-[2-({1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]piperidin-2-yl}methanol
• 别名: (1-{2-[(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}-2-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.112358
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7744346
• LogD (pH = 7.4): -0.8633596
• Log P: 0.301217
• 摩尔折射率: 99.1284 cm^3
• 极化性: 33.006718 Å^3
• 极化表面积: 79.1 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: 1.5
• LOG S: -1.69
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 5