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

• ChemBase编号: 345614
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: c12c(cnn1cc(cn2)CN(Cc1cc(n[nH]1)C(C)(C)C)C)c1ccccc1
• Canonical SMILES: CN(Cc1[nH]nc(c1)C(C)(C)C)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C22H26N6/c1-22(2,3)20-10-18(25-26-20)15-27(4)13-16-11-23-21-19(12-24-28(21)14-16)17-8-6-5-7-9-17/h5-12,14H,13,15H2,1-4H3,(H,25,26)
• InChIKey: LHQOADFBQZAKTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.423653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0283322
• LogD (pH = 7.4): 4.0628176
• Log P: 4.1211596
• 摩尔折射率: 123.9239 cm^3
• 极化性: 44.11271 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.25
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 6