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

• ChemBase编号: 733740
• 分子式: C17H18N10
• 平均质量: 362.39182
• 单一同位素质量: 362.17159063
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CCC(n2nnc(c2)c2cnccc2)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)n2nnc(c2)c2cccnc2)c2c(n1)[nH]nc2
• InChI: InChI=1S/C17H18N10/c18-17-21-15-13(9-20-24-15)16(22-17)26-6-3-12(4-7-26)27-10-14(23-25-27)11-2-1-5-19-8-11/h1-2,5,8-10,12H,3-4,6-7H2,(H3,18,20,21,22,24)
• InChIKey: LPEQTEIYVNVVKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.194533
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.6232899
• LogD (pH = 7.4): 0.34265244
• Log P: 0.9648908
• 摩尔折射率: 113.4672 cm^3
• 极化性: 38.450436 Å^3
• 极化表面积: 127.32 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: 6
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.7
• 极化表面积: 127.32 Å^2
• 可自由旋转的化学键: 3