4-(2,6-dimethylpyridin-3-yl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylpyrimidin-2-amine

• ChemBase编号: 639557
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(c1nccc(n1)c1ccc(nc1C)C)C
• InChI: InChI=1S/C18H22N6/c1-5-24-11-10-19-17(24)12-23(4)18-20-9-8-16(22-18)15-7-6-13(2)21-14(15)3/h6-11H,5,12H2,1-4H3
• InChIKey: XEXBEXNRFVCRJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylpyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methylpyrimidin-2-amine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.152099
• LogD (pH = 7.4): 2.1463146
• Log P: 2.1743624
• 摩尔折射率: 95.4269 cm^3
• 极化性: 36.96297 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 2.93
• LOG S: -4.05
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5