dimethyl({4-[2-methyl-5-(propan-2-yl)pyrimidin-4-yl]phenyl}methyl)amine

• ChemBase编号: 632809
• 分子式: C17H23N3
• 平均质量: 269.38462
• 单一同位素质量: 269.18919775
• SMILES: c1(c(cnc(n1)C)C(C)C)c1ccc(CN(C)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1nc(C)ncc1C(C)C)C
• InChI: InChI=1S/C17H23N3/c1-12(2)16-10-18-13(3)19-17(16)15-8-6-14(7-9-15)11-20(4)5/h6-10,12H,11H2,1-5H3
• InChIKey: NBPUVXLZRZZKGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-[2-methyl-5-(propan-2-yl)pyrimidin-4-yl]phenyl}methyl)amine
• IUPAC传统名: {[4-(5-isopropyl-2-methylpyrimidin-4-yl)phenyl]methyl}dimethylamine
• 别名: 1-[4-(5-isopropyl-2-methylpyrimidin-4-yl)phenyl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6512407
• LogD (pH = 7.4): 2.386218
• Log P: 3.758748
• 摩尔折射率: 84.8444 cm^3
• 极化性: 33.84754 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -2.69
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4