N-[(6-chloropyridin-3-yl)methyl]-5-ethyl-N,2-dimethylpyrimidin-4-amine

• ChemBase编号: 637432
• 分子式: C14H17ClN4
• 平均质量: 276.76458
• 单一同位素质量: 276.11417424
• SMILES: c1(nc(ncc1CC)C)N(Cc1cnc(Cl)cc1)C
• Canonical SMILES: CCc1cnc(nc1N(Cc1ccc(nc1)Cl)C)C
• InChI: InChI=1S/C14H17ClN4/c1-4-12-8-16-10(2)18-14(12)19(3)9-11-5-6-13(15)17-7-11/h5-8H,4,9H2,1-3H3
• InChIKey: VRTXGPZXDNATHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloropyridin-3-yl)methyl]-5-ethyl-N,2-dimethylpyrimidin-4-amine
• IUPAC传统名: N-[(6-chloropyridin-3-yl)methyl]-5-ethyl-N,2-dimethylpyrimidin-4-amine
• 别名: N-[(6-chloropyridin-3-yl)methyl]-5-ethyl-N,2-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9989474
• LogD (pH = 7.4): 3.6337056
• Log P: 3.65321
• 摩尔折射率: 80.0528 cm^3
• 极化性: 29.350674 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: 3.19
• LOG S: -3.94
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4