N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 468672
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c12c(c(nc(n1)CC)NCC1CN(C(=O)C3CC3)CCC1)cnn2C
• Canonical SMILES: CCc1nc(NCC2CCCN(C2)C(=O)C2CC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H26N6O/c1-3-15-21-16(14-10-20-23(2)17(14)22-15)19-9-12-5-4-8-24(11-12)18(25)13-6-7-13/h10,12-13H,3-9,11H2,1-2H3,(H,19,21,22)
• InChIKey: LCYZGNMNJLNKGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-{[1-(cyclopropylcarbonyl)-3-piperidinyl]methyl}-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.28895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5576965
• LogD (pH = 7.4): 1.7122668
• Log P: 1.7146443
• 摩尔折射率: 109.5053 cm^3
• 极化性: 36.869328 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.83
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5