(2S,5R)-2,5-dimethyl-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperazine

• ChemBase编号: 591627
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c12c(cnn1cc(cn2)CN1C[C@H](NC[C@@H]1C)C)c1ccccc1
• Canonical SMILES: C[C@H]1NC[C@@H](N(C1)Cc1cnc2n(c1)ncc2c1ccccc1)C
• InChI: InChI=1S/C19H23N5/c1-14-11-23(15(2)8-20-14)12-16-9-21-19-18(10-22-24(19)13-16)17-6-4-3-5-7-17/h3-7,9-10,13-15,20H,8,11-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: BSWZETXBOIZIES-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,5R)-2,5-dimethyl-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperazine
• IUPAC传统名: (2S,5R)-2,5-dimethyl-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperazine
• 别名: 6-{[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl}-3-phenylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6718539
• LogD (pH = 7.4): 0.50854874
• Log P: 2.5388165
• 摩尔折射率: 107.0455 cm^3
• 极化性: 38.60986 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: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -1.76
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 3