(1R,6S)-9-methyl-3-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 718230
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: c12c(N3C[C@@H]4N([C@H](CC3)CC4)C)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCCc1nc(N2CC[C@H]3N([C@@H](C2)CC3)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H26N6/c1-4-5-15-19-16-14(10-18-22(16)3)17(20-15)23-9-8-12-6-7-13(11-23)21(12)2/h10,12-13H,4-9,11H2,1-3H3/t12-,13+/m0/s1
• InChIKey: JZCFRKYRYZJITN-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-9-methyl-3-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}-3,9-diazabicyclo[4.2.1]nonane
• 别名: 1-methyl-4-[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]-6-propyl-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): -0.7324297
• LogD (pH = 7.4): 0.84607506
• Log P: 2.6415274
• 摩尔折射率: 104.2973 cm^3
• 极化性: 35.33677 Å^3
• 极化表面积: 50.08 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: 1.11
• LOG S: -1.43
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3