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

• ChemBase编号: 383606
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: Cn1ncc2c1nc(nc2N1[C@H]2CCNC[C@@H]1CC2)C1CCCC1
• InChI: InChI=1S/C18H26N6/c1-23-17-15(11-20-23)18(22-16(21-17)12-4-2-3-5-12)24-13-6-7-14(24)10-19-9-8-13/h11-14,19H,2-10H2,1H3/t13-,14+/m1/s1
• InChIKey: YPCXBACLGOEXLE-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-3,9-diazabicyclo[4.2.1]nonane
• 别名: 6-cyclopentyl-4-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5828063
• LogD (pH = 7.4): 0.49774322
• Log P: 2.720038
• 摩尔折射率: 106.3759 cm^3
• 极化性: 36.44918 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 1.0
• LOG S: -1.43
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 2