4-ethyl-5-methyl-N-{2-[methyl(phenyl)amino]propyl}pyrimidin-2-amine

• ChemBase编号: 664699
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: n1c(nc(c(c1)C)CC)NCC(N(c1ccccc1)C)C
• Canonical SMILES: CCc1nc(NCC(N(c2ccccc2)C)C)ncc1C
• InChI: InChI=1S/C17H24N4/c1-5-16-13(2)11-18-17(20-16)19-12-14(3)21(4)15-9-7-6-8-10-15/h6-11,14H,5,12H2,1-4H3,(H,18,19,20)
• InChIKey: MHNMFTPLZVMALP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-methyl-N-{2-[methyl(phenyl)amino]propyl}pyrimidin-2-amine
• IUPAC传统名: 4-ethyl-5-methyl-N-{2-[methyl(phenyl)amino]propyl}pyrimidin-2-amine
• 别名: (4-ethyl-5-methylpyrimidin-2-yl){2-[methyl(phenyl)amino]propyl}amine

理论计算性质

JChem

• Acid pKa: 15.909252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8373897
• LogD (pH = 7.4): 3.8725069
• Log P: 3.8729668
• 摩尔折射率: 90.0581 cm^3
• 极化性: 33.160965 Å^3
• 极化表面积: 41.05 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: 2
• 质子供体: 1
• Log P: 4.13
• LOG S: -4.91
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6