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

• ChemBase编号: 726819
• 分子式: C11H15N5O2
• 平均质量: 249.2691
• 单一同位素质量: 249.12257475
• SMILES: n1c(nc(cc1NCc1n(ccn1)C)OC)OC
• Canonical SMILES: COc1cc(NCc2nccn2C)nc(n1)OC
• InChI: InChI=1S/C11H15N5O2/c1-16-5-4-12-9(16)7-13-8-6-10(17-2)15-11(14-8)18-3/h4-6H,7H2,1-3H3,(H,13,14,15)
• InChIKey: FYEPOJYMFISYPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.880118
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.41485932
• LogD (pH = 7.4): 0.9596365
• Log P: 0.97771776
• 摩尔折射率: 68.2066 cm^3
• 极化性: 24.787712 Å^3
• 极化表面积: 74.09 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.46
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 5