4-(2,6-dimethylpyridin-3-yl)-N-[(5-ethylpyridin-2-yl)methyl]-N-methylpyrimidin-2-amine

• ChemBase编号: 605697
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(c1nccc(n1)c1ccc(nc1C)C)C
• InChI: InChI=1S/C20H23N5/c1-5-16-7-8-17(22-12-16)13-25(4)20-21-11-10-19(24-20)18-9-6-14(2)23-15(18)3/h6-12H,5,13H2,1-4H3
• InChIKey: OUWFJUPNLIAIQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-[(5-ethylpyridin-2-yl)methyl]-N-methylpyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-[(5-ethylpyridin-2-yl)methyl]-N-methylpyrimidin-2-amine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-N-[(5-ethylpyridin-2-yl)methyl]-N-methylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9240332
• LogD (pH = 7.4): 3.4489286
• Log P: 3.4609716
• 摩尔折射率: 100.4629 cm^3
• 极化性: 39.27981 Å^3
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.88
• LOG S: -3.65
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 5