(3R)-N-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-amine

• ChemBase编号: 407277
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: c12nc(nc(c1cnn2C)N[C@H]1CNCCC1)C(C)C
• Canonical SMILES: CC(c1nc(N[C@@H]2CCCNC2)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C14H22N6/c1-9(2)12-18-13(17-10-5-4-6-15-7-10)11-8-16-20(3)14(11)19-12/h8-10,15H,4-7H2,1-3H3,(H,17,18,19)/t10-/m1/s1
• InChIKey: VYXCJUIVGRYMHG-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-amine
• IUPAC传统名: (3R)-N-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-amine
• 别名: 6-isopropyl-1-methyl-N-[(3R)-3-piperidinyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -1.22

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 17.808558
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5246298
• LogD (pH = 7.4): -0.292506
• Log P: 1.7439622
• 摩尔折射率: 92.1747 cm^3
• 极化性: 30.540083 Å^3
• 极化表面积: 67.66 Å^2