N-(1-methoxypropan-2-yl)-1-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 750280
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c12c(c(nc(n2)C)N2CCC(C(=O)NC(COC)C)CC2)c(nn1C)C
• Canonical SMILES: COCC(NC(=O)C1CCN(CC1)c1nc(C)nc2c1c(C)nn2C)C
• InChI: InChI=1S/C18H28N6O2/c1-11(10-26-5)19-18(25)14-6-8-24(9-7-14)17-15-12(2)22-23(4)16(15)20-13(3)21-17/h11,14H,6-10H2,1-5H3,(H,19,25)
• InChIKey: CPQMGIJXNNVACL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxypropan-2-yl)-1-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-(1-methoxypropan-2-yl)-1-{trimethylpyrazolo[3,4-d]pyrimidin-4-yl}piperidine-4-carboxamide
• 别名: N-(2-methoxy-1-methylethyl)-1-(1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.2172985
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.060685
• LogD (pH = 7.4): 1.167707
• Log P: 1.1692586
• 摩尔折射率: 112.4271 cm^3
• 极化性: 38.223625 Å^3
• 极化表面积: 85.17 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: -0.54
• LOG S: -2.68
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5