N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 442671
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12c(c(nc(n1)C)N[C@H]1[C@H](OCc3ccccc3)CCC1)cnn2C
• Canonical SMILES: Cc1nc(N[C@@H]2CCC[C@H]2OCc2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H23N5O/c1-13-21-18(15-11-20-24(2)19(15)22-13)23-16-9-6-10-17(16)25-12-14-7-4-3-5-8-14/h3-5,7-8,11,16-17H,6,9-10,12H2,1-2H3,(H,21,22,23)/t16-,17-/m1/s1
• InChIKey: VDTFPWHXEITMDD-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.012526
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8565414
• LogD (pH = 7.4): 3.0500164
• Log P: 3.0531437
• 摩尔折射率: 110.1762 cm^3
• 极化性: 37.45551 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.7
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5