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

• ChemBase编号: 616365
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(n(ccn1)C)C(Nc1nc(c2c(nc(cc2)C)C)ccn1)C(C)C
• Canonical SMILES: CC(C(c1nccn1C)Nc1nccc(n1)c1ccc(nc1C)C)C
• InChI: InChI=1S/C19H24N6/c1-12(2)17(18-20-10-11-25(18)5)24-19-21-9-8-16(23-19)15-7-6-13(3)22-14(15)4/h6-12,17H,1-5H3,(H,21,23,24)
• InChIKey: IXKNTTLSPMKKID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.790845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6425374
• LogD (pH = 7.4): 2.6122572
• Log P: 2.6385484
• 摩尔折射率: 99.933 cm^3
• 极化性: 38.80804 Å^3
• 极化表面积: 68.52 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: 2.62
• LOG S: -3.89
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5