[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine

• ChemBase编号: 474591
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: c12c(cnn1cc(cn2)CN(Cc1cn(nc1)C)CC(C)C)c1ccccc1
• Canonical SMILES: CC(CN(Cc1cnn(c1)C)Cc1cnc2n(c1)ncc2c1ccccc1)C
• InChI: InChI=1S/C22H26N6/c1-17(2)12-27(15-19-10-24-26(3)13-19)14-18-9-23-22-21(11-25-28(22)16-18)20-7-5-4-6-8-20/h4-11,13,16-17H,12,14-15H2,1-3H3
• InChIKey: NOOKEPSBVNTZSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: (2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: 2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2813861
• LogD (pH = 7.4): 3.0289958
• Log P: 3.638231
• 摩尔折射率: 134.7127 cm^3
• 极化性: 44.11256 Å^3
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.88
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 7