N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 554282
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c12c(c(nc(n2)C)NC[C@H]2[C@@H]3N(CCC2)CCCC3)c(nn1C)C
• Canonical SMILES: Cc1nc(NC[C@@H]2CCCN3[C@@H]2CCCC3)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C18H28N6/c1-12-16-17(20-13(2)21-18(16)23(3)22-12)19-11-14-7-6-10-24-9-5-4-8-15(14)24/h14-15H,4-11H2,1-3H3,(H,19,20,21)/t14-,15+/m0/s1
• InChIKey: BRHPVEZBQOTTRJ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,3,6-trimethyl-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.187262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.421384
• LogD (pH = 7.4): -0.10615048
• Log P: 2.0941513
• 摩尔折射率: 109.6117 cm^3
• 极化性: 37.09919 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.87
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 3