1-(furan-2-carbonyl)-N-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-amine

• ChemBase编号: 682460
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c12nc(nc(c1cnn2C)NC1CN(C(=O)c2occc2)CCC1)C(C)C
• Canonical SMILES: CC(c1nc(NC2CCCN(C2)C(=O)c2ccco2)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C19H24N6O2/c1-12(2)16-22-17(14-10-20-24(3)18(14)23-16)21-13-6-4-8-25(11-13)19(26)15-7-5-9-27-15/h5,7,9-10,12-13H,4,6,8,11H2,1-3H3,(H,21,22,23)
• InChIKey: JWCYJGVRLUVLAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-N-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-amine
• IUPAC传统名: 1-(furan-2-carbonyl)-N-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-amine
• 别名: N-[1-(2-furoyl)-3-piperidinyl]-6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.762535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2500856
• LogD (pH = 7.4): 2.2502189
• Log P: 2.2502205
• 摩尔折射率: 114.802 cm^3
• 极化性: 38.341873 Å^3
• 极化表面积: 89.08 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: 1.68
• LOG S: -3.32
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 4