N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 586502
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: n12c(nc(cc1NC[C@H]1[C@@H]3N(CCC1)CCCC3)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C18H27N5/c1-13-10-17(23-18(20-13)11-14(2)21-23)19-12-15-6-5-9-22-8-4-3-7-16(15)22/h10-11,15-16,19H,3-9,12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: WXQCMLYVJTYYKB-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,5-dimethyl-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4865614
• LogD (pH = 7.4): -0.2613951
• Log P: 1.9168789
• 摩尔折射率: 104.3862 cm^3
• 极化性: 35.531353 Å^3
• 极化表面积: 45.46 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: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -3.46
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 3