5-methyl-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 506847
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c1(c2nc(ncc2C)NCc2ccc(n3c(ncc3)C)cc2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(NCc2ccc(cc2)n2ccnc2C)ncc1C
• InChI: InChI=1S/C20H21N7/c1-14-10-22-20(25-19(14)17-12-24-26(3)13-17)23-11-16-4-6-18(7-5-16)27-9-8-21-15(27)2/h4-10,12-13H,11H2,1-3H3,(H,22,23,25)
• InChIKey: RNMBXRJLPIBJLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: 5-methyl-N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• 别名: 5-methyl-N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.133002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8327273
• LogD (pH = 7.4): 2.6521232
• Log P: 2.786359
• 摩尔折射率: 128.5726 cm^3
• 极化性: 41.27262 Å^3
• 极化表面积: 73.45 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: 2.57
• LOG S: -4.01
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5