2-(4-tert-butylphenyl)-5-methylpyrimidin-4-amine

• ChemBase编号: 476423
• 分子式: C15H19N3
• 平均质量: 241.33146
• 单一同位素质量: 241.15789762
• SMILES: n1c(ncc(c1N)C)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: Cc1cnc(nc1N)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C15H19N3/c1-10-9-17-14(18-13(10)16)11-5-7-12(8-6-11)15(2,3)4/h5-9H,1-4H3,(H2,16,17,18)
• InChIKey: KUJMBYBSKBRYOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-tert-butylphenyl)-5-methylpyrimidin-4-amine
• IUPAC传统名: 2-(4-tert-butylphenyl)-5-methylpyrimidin-4-amine
• 别名: 2-(4-tert-butylphenyl)-5-methyl-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0220504
• LogD (pH = 7.4): 4.326944
• Log P: 4.3326917
• 摩尔折射率: 86.8544 cm^3
• 极化性: 29.037762 Å^3
• 极化表面积: 51.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.05
• LOG S: -4.42
• 极化表面积: 51.8 Å^2
• 可自由旋转的化学键: 2