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

• ChemBase编号: 727514
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: n12c(nc(cc1NCC[C@H]1[C@@H]3N(CCC1)CCCC3)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C19H29N5/c1-14-12-18(24-19(21-14)13-15(2)22-24)20-9-8-16-6-5-11-23-10-4-3-7-17(16)23/h12-13,16-17,20H,3-11H2,1-2H3/t16-,17+/m0/s1
• InChIKey: VXYXKLLBUDBPGC-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethyl}-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethyl}-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,5-dimethyl-N-{2-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]ethyl}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): -1.0704767
• LogD (pH = 7.4): 0.19981743
• Log P: 2.3198907
• 摩尔折射率: 109.086 cm^3
• 极化性: 37.374245 Å^3
• 极化表面积: 45.46 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: 3
• 质子供体: 1
• Log P: 3.94
• LOG S: -3.94
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 4