1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 827248
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c12c(N3CC(C(=O)c4n(ccn4)C)CCC3)nc(nc1n(nc2)C)C
• Canonical SMILES: Cc1nc(N2CCCC(C2)C(=O)c2nccn2C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H21N7O/c1-11-20-15-13(9-19-23(15)3)16(21-11)24-7-4-5-12(10-24)14(25)17-18-6-8-22(17)2/h6,8-9,12H,4-5,7,10H2,1-3H3
• InChIKey: NCVCKXPRUUFAJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 1-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: [1-(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-3-yl](1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.565209
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3431053
• LogD (pH = 7.4): 1.4828328
• Log P: 1.4848726
• 摩尔折射率: 106.6462 cm^3
• 极化性: 35.42657 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: -0.77
• LOG S: -3.56
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 3