1,6-dimethyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 791592
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c12c(c(nc(n1)C)N[C@@H]1[C@@H](N3CCCC3)COC1)cnn2C
• Canonical SMILES: Cc1nc(N[C@H]2COC[C@@H]2N2CCCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H22N6O/c1-10-17-14(11-7-16-20(2)15(11)18-10)19-12-8-22-9-13(12)21-5-3-4-6-21/h7,12-13H,3-6,8-9H2,1-2H3,(H,17,18,19)/t12-,13-/m0/s1
• InChIKey: IGUFEXWUANXBSS-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,6-dimethyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,6-dimethyl-N-[(3R*,4R*)-4-(1-pyrrolidinyl)tetrahydro-3-furanyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.17259
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.053506
• LogD (pH = 7.4): -0.24581899
• Log P: 0.73440546
• 摩尔折射率: 97.0127 cm^3
• 极化性: 32.35564 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.34
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 3