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

• ChemBase编号: 412993
• 分子式: C22H23N7
• 平均质量: 385.46492
• 单一同位素质量: 385.20149377
• SMILES: n1c(ncc(c1c1ccc(cc1)C)c1cncnc1)N(CCn1c(ncc1)C)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(ncc1c1cncnc1)N(CCn1ccnc1C)C
• InChI: InChI=1S/C22H23N7/c1-16-4-6-18(7-5-16)21-20(19-12-23-15-24-13-19)14-26-22(27-21)28(3)10-11-29-9-8-25-17(29)2/h4-9,12-15H,10-11H2,1-3H3
• InChIKey: CSGHXDZHLHKXRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-4-(4-methylphenyl)-5-(pyrimidin-5-yl)pyrimidin-2-amine
• IUPAC传统名: N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-4-(4-methylphenyl)-5-(pyrimidin-5-yl)pyrimidin-2-amine
• 别名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-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): 2.1217833
• LogD (pH = 7.4): 2.8953805
• Log P: 3.136769
• 摩尔折射率: 115.084 cm^3
• 极化性: 45.223835 Å^3
• 极化表面积: 72.62 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: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.9
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 6