[2,2-dimethyl-3-(4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazol-1-yl)propyl]dimethylamine

• ChemBase编号: 522185
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: c1(c2n(cnc2c2ccccc2)CC(CN(C)C)(C)C)c2n(nc1)cccn2
• Canonical SMILES: CN(CC(Cn1cnc(c1c1cnn2c1nccc2)c1ccccc1)(C)C)C
• InChI: InChI=1S/C22H26N6/c1-22(2,14-26(3)4)15-27-16-24-19(17-9-6-5-7-10-17)20(27)18-13-25-28-12-8-11-23-21(18)28/h5-13,16H,14-15H2,1-4H3
• InChIKey: MMOZHGRHNQRIHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,2-dimethyl-3-(4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazol-1-yl)propyl]dimethylamine
• IUPAC传统名: [2,2-dimethyl-3-(4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}imidazol-1-yl)propyl]dimethylamine
• 别名: N,N,2,2-tetramethyl-3-(4-phenyl-5-pyrazolo[1,5-a]pyrimidin-3-yl-1H-imidazol-1-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.096795425
• LogD (pH = 7.4): 1.1371539
• Log P: 3.4087603
• 摩尔折射率: 123.0468 cm^3
• 极化性: 45.538692 Å^3
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.59
• LOG S: -3.99
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 6