N-[(5-ethylpyridin-2-yl)methyl]-N,4-dimethylpyrimidin-2-amine

• ChemBase编号: 348298
• 分子式: C14H18N4
• 平均质量: 242.31952
• 单一同位素质量: 242.1531466
• SMILES: c1(nc(ccn1)C)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(c1nccc(n1)C)C
• InChI: InChI=1S/C14H18N4/c1-4-12-5-6-13(16-9-12)10-18(3)14-15-8-7-11(2)17-14/h5-9H,4,10H2,1-3H3
• InChIKey: SNLCMQQVOQMEQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N,4-dimethylpyrimidin-2-amine
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N,4-dimethylpyrimidin-2-amine
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-N,4-dimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.448374
• LogD (pH = 7.4): 2.5133266
• Log P: 2.514198
• 摩尔折射率: 73.2641 cm^3
• 极化性: 27.424095 Å^3
• 极化表面积: 41.91 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: 2.81
• LOG S: -2.07
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4