6-methoxy-N4-methyl-N4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 492606
• 分子式: C12H18N6O
• 平均质量: 262.31092
• 单一同位素质量: 262.15420923
• SMILES: n1c(cc(nc1N)OC)N(CCn1c(ncc1)C)C
• Canonical SMILES: COc1cc(nc(n1)N)N(CCn1ccnc1C)C
• InChI: InChI=1S/C12H18N6O/c1-9-14-4-5-18(9)7-6-17(2)10-8-11(19-3)16-12(13)15-10/h4-5,8H,6-7H2,1-3H3,(H2,13,15,16)
• InChIKey: AFSYBBGRECQMPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N4-methyl-N4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-methoxy-N4-methyl-N4-[2-(2-methylimidazol-1-yl)ethyl]pyrimidine-2,4-diamine
• 别名: 6-methoxy-N~4~-methyl-N~4~-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 16.35801
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.278698
• LogD (pH = 7.4): 0.70287216
• Log P: 1.0688748
• 摩尔折射率: 75.2687 cm^3
• 极化性: 26.983088 Å^3
• 极化表面积: 82.09 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.48
• 极化表面积: 82.09 Å^2
• 可自由旋转的化学键: 5