5-ethyl-N,2-dimethyl-N-[(3-methylpyridin-2-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 762343
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: c1(nc(ncc1CC)C)N(Cc1ncccc1C)C
• Canonical SMILES: CCc1cnc(nc1N(Cc1ncccc1C)C)C
• InChI: InChI=1S/C15H20N4/c1-5-13-9-17-12(3)18-15(13)19(4)10-14-11(2)7-6-8-16-14/h6-9H,5,10H2,1-4H3
• InChIKey: IVIAMNPTWYKNAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N,2-dimethyl-N-[(3-methylpyridin-2-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: 5-ethyl-N,2-dimethyl-N-[(3-methylpyridin-2-yl)methyl]pyrimidin-4-amine
• 别名: 5-ethyl-N,2-dimethyl-N-[(3-methylpyridin-2-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7552388
• LogD (pH = 7.4): 3.4348345
• Log P: 3.4545393
• 摩尔折射率: 78.7057 cm^3
• 极化性: 29.187666 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: 2.84
• LOG S: -2.2
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4