[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 517191
• 分子式: C23H25N5
• 平均质量: 371.4781
• 单一同位素质量: 371.21099583
• SMILES: n1(nc(cc1C)C)CC(NCc1cnc(nc1)c1cc2c(cc1)cccc2)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCc1cnc(nc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H25N5/c1-16-10-18(3)28(27-16)15-17(2)24-12-19-13-25-23(26-14-19)22-9-8-20-6-4-5-7-21(20)11-22/h4-11,13-14,17,24H,12,15H2,1-3H3
• InChIKey: FKBPVYWFMQVRPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: [1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine
• 别名: 1-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(2-naphthyl)pyrimidin-5-yl]methyl}propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0373278
• LogD (pH = 7.4): 2.7697387
• Log P: 3.828159
• 摩尔折射率: 134.984 cm^3
• 极化性: 45.154037 Å^3
• 极化表面积: 55.63 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: 3.52
• LOG S: -3.9
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6