N4-[(1-ethyl-1H-imidazol-2-yl)methyl]-N2,N2,N4,5,6-pentamethylpyrimidine-2,4-diamine

• ChemBase编号: 479321
• 分子式: C15H24N6
• 平均质量: 288.39126
• 单一同位素质量: 288.2062448
• SMILES: n1c(c(c(nc1N(C)C)C)C)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(c1nc(nc(c1C)C)N(C)C)C
• InChI: InChI=1S/C15H24N6/c1-7-21-9-8-16-13(21)10-20(6)14-11(2)12(3)17-15(18-14)19(4)5/h8-9H,7,10H2,1-6H3
• InChIKey: PNLRHESBDCUXNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(1-ethyl-1H-imidazol-2-yl)methyl]-N2,N2,N4,5,6-pentamethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[(1-ethylimidazol-2-yl)methyl]-N2,N2,N4,5,6-pentamethylpyrimidine-2,4-diamine
• 别名: N~4~-[(1-ethyl-1H-imidazol-2-yl)methyl]-N~2~,N~2~,N~4~,5,6-pentamethylpyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.29096943
• LogD (pH = 7.4): 2.1128497
• Log P: 2.443512
• 摩尔折射率: 88.0114 cm^3
• 极化性: 31.716429 Å^3
• 极化表面积: 50.08 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: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.52
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5