N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(4-methylphenyl)-5-(pyrimidin-5-yl)pyrimidin-2-amine

• ChemBase编号: 424684
• 分子式: C21H21N7
• 平均质量: 371.43834
• 单一同位素质量: 371.18584371
• SMILES: n1c(ncc(c1c1ccc(cc1)C)c1cncnc1)N(Cc1n(ccn1)C)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(ncc1c1cncnc1)N(Cc1nccn1C)C
• InChI: InChI=1S/C21H21N7/c1-15-4-6-16(7-5-15)20-18(17-10-22-14-23-11-17)12-25-21(26-20)28(3)13-19-24-8-9-27(19)2/h4-12,14H,13H2,1-3H3
• InChIKey: ZZAVNVOOXWYJIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(4-methylphenyl)-5-(pyrimidin-5-yl)pyrimidin-2-amine
• IUPAC传统名: N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-(4-methylphenyl)-5-(pyrimidin-5-yl)pyrimidin-2-amine
• 别名: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(4-methylphenyl)-5,5'-bipyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4580207
• LogD (pH = 7.4): 2.9919136
• Log P: 3.009623
• 摩尔折射率: 110.4939 cm^3
• 极化性: 43.455456 Å^3
• 极化表面积: 72.62 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: 5
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.41
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 5