4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[1-(pyridin-4-yl)propan-2-yl]pyrimidin-2-amine

• ChemBase编号: 441186
• 分子式: C23H24N6
• 平均质量: 384.47686
• 单一同位素质量: 384.2062448
• SMILES: c1(c(n(nc1C)c1ccccc1)C)c1nc(ncc1)NC(Cc1ccncc1)C
• Canonical SMILES: CC(Cc1ccncc1)Nc1nccc(n1)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C23H24N6/c1-16(15-19-9-12-24-13-10-19)26-23-25-14-11-21(27-23)22-17(2)28-29(18(22)3)20-7-5-4-6-8-20/h4-14,16H,15H2,1-3H3,(H,25,26,27)
• InChIKey: SMJFFGRAODMWHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[1-(pyridin-4-yl)propan-2-yl]pyrimidin-2-amine
• IUPAC传统名: 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(pyridin-4-yl)propan-2-yl]pyrimidin-2-amine
• 别名: 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(1-methyl-2-pyridin-4-ylethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.062746
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5820506
• LogD (pH = 7.4): 3.8576877
• Log P: 3.8631623
• 摩尔折射率: 117.3587 cm^3
• 极化性: 45.43725 Å^3
• 极化表面积: 68.52 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: 3.7
• LOG S: -3.87
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6