2-{1-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl}ethan-1-amine

• ChemBase编号: 441229
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1CC(CCC1)CCN
• Canonical SMILES: NCCC1CCCN(C1)c1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C18H23N7/c1-24-17-15(11-21-24)18(25-10-2-3-13(12-25)4-7-19)23-16(22-17)14-5-8-20-9-6-14/h5-6,8-9,11,13H,2-4,7,10,12,19H2,1H3
• InChIKey: KAEQTHVMKDLRAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl}ethan-1-amine
• IUPAC传统名: 2-{1-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl}ethanamine
• 别名: (2-{1-[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-piperidinyl}ethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3330002
• LogD (pH = 7.4): -0.7879765
• Log P: 1.8678293
• 摩尔折射率: 120.7031 cm^3
• 极化性: 38.162647 Å^3
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -1.07
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 4