N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 855775
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NCCc1cnn(c1)c1ccccc1)C)C
• InChI: InChI=1S/C21H23N7/c1-15-20(16(2)27(3)26-15)19-10-12-23-21(25-19)22-11-9-17-13-24-28(14-17)18-7-5-4-6-8-18/h4-8,10,12-14H,9,11H2,1-3H3,(H,22,23,25)
• InChIKey: PBERTPZLCGIPRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(1-phenylpyrazol-4-yl)ethyl]-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.52726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.08854
• LogD (pH = 7.4): 3.0920744
• Log P: 3.0921197
• 摩尔折射率: 124.0002 cm^3
• 极化性: 43.02877 Å^3
• 极化表面积: 73.45 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: 2.77
• LOG S: -4.29
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6