4-(2,6-dimethylpyridin-3-yl)-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 769812
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n1(c(cnc1)CNc1nc(c2c(nc(cc2)C)C)ccn1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNc1nccc(n1)c1ccc(nc1C)C)C
• InChI: InChI=1S/C19H24N6/c1-13(2)11-25-12-20-9-16(25)10-22-19-21-8-7-18(24-19)17-6-5-14(3)23-15(17)4/h5-9,12-13H,10-11H2,1-4H3,(H,21,22,24)
• InChIKey: ZKLHXXSBLPHWGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}pyrimidin-2-amine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-N-[(1-isobutyl-1H-imidazol-5-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.996953
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3082397
• LogD (pH = 7.4): 2.2294846
• Log P: 2.2734268
• 摩尔折射率: 100.7382 cm^3
• 极化性: 38.80729 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.67
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6