N-[(4,6-dimethylpyridin-2-yl)methyl]-N,5,6-trimethylpyrimidin-4-amine

• ChemBase编号: 624148
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: c1(c(c(ncn1)C)C)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(c1ncnc(c1C)C)C
• InChI: InChI=1S/C15H20N4/c1-10-6-11(2)18-14(7-10)8-19(5)15-12(3)13(4)16-9-17-15/h6-7,9H,8H2,1-5H3
• InChIKey: GVNXBSKCIKAHRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8262199
• LogD (pH = 7.4): 2.6126893
• Log P: 2.6300926
• 摩尔折射率: 78.6633 cm^3
• 极化性: 29.107977 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -1.93
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 3