N-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-(oxolan-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 495219
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c12c(c(nc(n1)CC)NC1CCN(CC3OCCC3)CC1)cnn2C
• Canonical SMILES: CCc1nc(NC2CCN(CC2)CC2CCCO2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H28N6O/c1-3-16-21-17(15-11-19-23(2)18(15)22-16)20-13-6-8-24(9-7-13)12-14-5-4-10-25-14/h11,13-14H,3-10,12H2,1-2H3,(H,20,21,22)
• InChIKey: DICHGESPUVXYHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-(oxolan-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-{6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-1-(oxolan-2-ylmethyl)piperidin-4-amine
• 别名: 6-ethyl-1-methyl-N-[1-(tetrahydro-2-furanylmethyl)-4-piperidinyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.51344
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.65046
• LogD (pH = 7.4): 0.19284399
• Log P: 1.5294863
• 摩尔折射率: 111.3704 cm^3
• 极化性: 37.87295 Å^3
• 极化表面积: 68.1 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: 1
• Log P: 1.22
• LOG S: -1.75
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5