2,5,6-trimethyl-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]pyrimidin-4-amine

• ChemBase编号: 364593
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: c1(nc(nc(c1C)C)C)NC(c1n(ccn1)C)C(C)C
• Canonical SMILES: Cc1nc(NC(c2nccn2C)C(C)C)c(c(n1)C)C
• InChI: InChI=1S/C15H23N5/c1-9(2)13(15-16-7-8-20(15)6)19-14-10(3)11(4)17-12(5)18-14/h7-9,13H,1-6H3,(H,17,18,19)
• InChIKey: KIEBFAAMWNSSAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5,6-trimethyl-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]pyrimidin-4-amine
• IUPAC传统名: 2,5,6-trimethyl-N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]pyrimidin-4-amine
• 别名: 2,5,6-trimethyl-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.934507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0042864
• LogD (pH = 7.4): 2.6954217
• Log P: 2.808738
• 摩尔折射率: 82.7673 cm^3
• 极化性: 30.49917 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 2.33
• LOG S: -3.38
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4