1-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 816793
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(c2c(nc(n1)C(C)C)n(nc2)C)N1CC(C(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)c1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C19H28N6O/c1-13(2)16-21-17-15(11-20-23(17)3)18(22-16)25-10-6-7-14(12-25)19(26)24-8-4-5-9-24/h11,13-14H,4-10,12H2,1-3H3
• InChIKey: OHHZWVQQHJULCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 6-isopropyl-1-methyl-4-[3-(1-pyrrolidinylcarbonyl)-1-piperidinyl]-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6192396
• LogD (pH = 7.4): 2.6193323
• Log P: 2.6193335
• 摩尔折射率: 113.8584 cm^3
• 极化性: 38.707592 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.33
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3