N4-[(4,6-dimethylpyridin-2-yl)methyl]-2,N4-dimethylpyrimidine-4,6-diamine

• ChemBase编号: 419518
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: c1(nc(nc(c1)N)C)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(c1cc(N)nc(n1)C)C
• InChI: InChI=1S/C14H19N5/c1-9-5-10(2)16-12(6-9)8-19(4)14-7-13(15)17-11(3)18-14/h5-7H,8H2,1-4H3,(H2,15,17,18)
• InChIKey: XICCZYBGDBCXIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(4,6-dimethylpyridin-2-yl)methyl]-2,N4-dimethylpyrimidine-4,6-diamine
• IUPAC传统名: N4-[(4,6-dimethylpyridin-2-yl)methyl]-2,N4-dimethylpyrimidine-4,6-diamine
• 别名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N,2-dimethylpyrimidine-4,6-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19012831
• LogD (pH = 7.4): 1.6454262
• Log P: 2.5808833
• 摩尔折射率: 78.6689 cm^3
• 极化性: 28.476889 Å^3
• 极化表面积: 67.93 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: 1
• Log P: 2.16
• LOG S: -0.68
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 3