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

• ChemBase编号: 851831
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: c1(c(nn(c1C)C)C)c1nc(NC(c2ccncc2)c2ccccc2)ncc1
• Canonical SMILES: Cn1nc(c(c1C)c1ccnc(n1)NC(c1ccncc1)c1ccccc1)C
• InChI: InChI=1S/C22H22N6/c1-15-20(16(2)28(3)27-15)19-11-14-24-22(25-19)26-21(17-7-5-4-6-8-17)18-9-12-23-13-10-18/h4-14,21H,1-3H3,(H,24,25,26)
• InChIKey: VADSZNOTKHIJDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.09677
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1749818
• LogD (pH = 7.4): 3.282607
• Log P: 3.2842078
• 摩尔折射率: 123.0094 cm^3
• 极化性: 42.88305 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.44
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5