N4,N4,5-trimethyl-N2-[1-(1-methyl-1H-imidazol-2-yl)butyl]pyrimidine-2,4-diamine

• ChemBase编号: 788209
• 分子式: C15H24N6
• 平均质量: 288.39126
• 单一同位素质量: 288.2062448
• SMILES: n1c(c(cnc1NC(c1n(ccn1)C)CCC)C)N(C)C
• Canonical SMILES: CCCC(c1nccn1C)Nc1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C15H24N6/c1-6-7-12(14-16-8-9-21(14)5)18-15-17-10-11(2)13(19-15)20(3)4/h8-10,12H,6-7H2,1-5H3,(H,17,18,19)
• InChIKey: HUNFCZAHYUUXEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4,5-trimethyl-N2-[1-(1-methyl-1H-imidazol-2-yl)butyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4,N4,5-trimethyl-N2-[1-(1-methylimidazol-2-yl)butyl]pyrimidine-2,4-diamine
• 别名: N~4~,N~4~,5-trimethyl-N~2~-[1-(1-methyl-1H-imidazol-2-yl)butyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 13.672363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2474029
• LogD (pH = 7.4): 2.7378557
• Log P: 2.8559234
• 摩尔折射率: 88.0554 cm^3
• 极化性: 31.7943 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.49
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6