N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-methyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 751781
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: c12nc(nc(c1cnn2C)NC[C@H]1[C@@H]2N(CCC1)CCCC2)c1ncccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NC[C@@H]1CCCN2[C@@H]1CCCC2)c1ccccn1
• InChI: InChI=1S/C21H27N7/c1-27-21-16(14-24-27)19(25-20(26-21)17-8-2-4-10-22-17)23-13-15-7-6-12-28-11-5-3-9-18(15)28/h2,4,8,10,14-15,18H,3,5-7,9,11-13H2,1H3,(H,23,25,26)/t15-,18+/m0/s1
• InChIKey: MDDURLGAOBPTTC-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.777359
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6230777
• LogD (pH = 7.4): 0.6979783
• Log P: 2.890109
• 摩尔折射率: 133.278 cm^3
• 极化性: 42.971447 Å^3
• 极化表面积: 71.76 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: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.66
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4