N-methyl-4-(4-methylphenyl)-N-(2-methylprop-2-en-1-yl)-5-(pyrimidin-5-yl)pyrimidin-2-amine

• ChemBase编号: 835969
• 分子式: C20H21N5
• 平均质量: 331.41424
• 单一同位素质量: 331.1796957
• SMILES: n1c(ncc(c1c1ccc(cc1)C)c1cncnc1)N(CC(=C)C)C
• Canonical SMILES: CC(=C)CN(c1ncc(c(n1)c1ccc(cc1)C)c1cncnc1)C
• InChI: InChI=1S/C20H21N5/c1-14(2)12-25(4)20-23-11-18(17-9-21-13-22-10-17)19(24-20)16-7-5-15(3)6-8-16/h5-11,13H,1,12H2,2-4H3
• InChIKey: RRTTZTKCJCQBIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(4-methylphenyl)-N-(2-methylprop-2-en-1-yl)-5-(pyrimidin-5-yl)pyrimidin-2-amine
• IUPAC传统名: N-methyl-4-(4-methylphenyl)-N-(2-methylprop-2-en-1-yl)-5-(pyrimidin-5-yl)pyrimidin-2-amine
• 别名: N-methyl-4-(4-methylphenyl)-N-(2-methylprop-2-en-1-yl)-5,5'-bipyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.078301
• LogD (pH = 7.4): 4.0813494
• Log P: 4.0813885
• 摩尔折射率: 102.1475 cm^3
• 极化性: 40.637096 Å^3
• 极化表面积: 54.8 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: 0
• Log P: 3.32
• LOG S: -4.45
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 5