N-[(3,4-dimethylphenyl)methyl]-6-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 853207
• 分子式: C16H21N3
• 平均质量: 255.35804
• 单一同位素质量: 255.17354769
• SMILES: c1c(ncnc1C(C)C)NCc1cc(c(cc1)C)C
• Canonical SMILES: CC(c1ncnc(c1)NCc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C16H21N3/c1-11(2)15-8-16(19-10-18-15)17-9-14-6-5-12(3)13(4)7-14/h5-8,10-11H,9H2,1-4H3,(H,17,18,19)
• InChIKey: DTIPWQYRSVGKHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethylphenyl)methyl]-6-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(3,4-dimethylphenyl)methyl]-6-isopropylpyrimidin-4-amine
• 别名: N-(3,4-dimethylbenzyl)-6-isopropylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.995531
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8361964
• LogD (pH = 7.4): 4.234623
• Log P: 4.2431793
• 摩尔折射率: 81.7175 cm^3
• 极化性: 30.100632 Å^3
• 极化表面积: 37.81 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: 2
• 质子供体: 1
• Log P: 4.34
• LOG S: -4.77
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 4