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

• ChemBase编号: 710626
• 分子式: C21H20N6
• 平均质量: 356.4237
• 单一同位素质量: 356.17494467
• SMILES: c1(cn(nc1)c1ccccc1)c1nc(ncc1)NC(Cc1cnccc1)C
• Canonical SMILES: CC(Cc1cccnc1)Nc1nccc(n1)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H20N6/c1-16(12-17-6-5-10-22-13-17)25-21-23-11-9-20(26-21)18-14-24-27(15-18)19-7-3-2-4-8-19/h2-11,13-16H,12H2,1H3,(H,23,25,26)
• InChIKey: SDTNXMASNIHUQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.065455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2771926
• LogD (pH = 7.4): 3.5274818
• Log P: 3.5322306
• 摩尔折射率: 107.6175 cm^3
• 极化性: 41.91092 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: 3.76
• LOG S: -3.71
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6