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

• ChemBase编号: 701505
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C19H28N6/c1-23-14-7-8-15(23)12-25(10-9-14)19-16-11-20-24(2)18(16)21-17(22-19)13-5-3-4-6-13/h11,13-15H,3-10,12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: AZSCKUJSFCAURV-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-3-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-3-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• 别名: 6-cyclopentyl-1-methyl-4-[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]-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): -0.23691522
• LogD (pH = 7.4): 1.3354688
• Log P: 3.1279938
• 摩尔折射率: 111.6706 cm^3
• 极化性: 38.291344 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -1.99
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 2