(3S)-1-benzyl-N-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-amine

• ChemBase编号: 442375
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c12c(c(nc(n1)C)N[C@@H]1CN(Cc3ccccc3)CC1)cnn2C
• Canonical SMILES: Cc1nc(N[C@H]2CCN(C2)Cc2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H22N6/c1-13-20-17(16-10-19-23(2)18(16)21-13)22-15-8-9-24(12-15)11-14-6-4-3-5-7-14/h3-7,10,15H,8-9,11-12H2,1-2H3,(H,20,21,22)/t15-/m0/s1
• InChIKey: BZMHTPFZZAQDND-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-benzyl-N-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-amine
• IUPAC传统名: (3S)-1-benzyl-N-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-amine
• 别名: N-[(3S)-1-benzyl-3-pyrrolidinyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.774393
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9376654
• LogD (pH = 7.4): 0.8044406
• Log P: 2.2165837
• 摩尔折射率: 108.236 cm^3
• 极化性: 36.45557 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.0
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4