(1R,6S)-3-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-9-methyl-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 823588
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: n12c(nc(cc1N1C[C@@H]3N([C@H](CC1)CC3)C)C)cc(n2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)c1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C16H23N5/c1-11-9-16(21-15(17-11)8-12(2)18-21)20-7-6-13-4-5-14(10-20)19(13)3/h8-9,13-14H,4-7,10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: ZDXVBEXAFXKGNQ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-3-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-3-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• 别名: 2,5-dimethyl-7-[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7411088
• LogD (pH = 7.4): -0.2473862
• Log P: 1.5454588
• 摩尔折射率: 94.4354 cm^3
• 极化性: 31.846355 Å^3
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.02
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 1