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

• ChemBase编号: 315799
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)NC(c1nccc(c1)C)CC
• Canonical SMILES: CCC(c1nccc(c1)C)Nc1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C20H23N5/c1-5-17(19-12-13(2)8-10-21-19)24-20-22-11-9-18(25-20)16-7-6-14(3)23-15(16)4/h6-12,17H,5H2,1-4H3,(H,22,24,25)
• InChIKey: DOSHCTSNLSJNEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.514638
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9778686
• LogD (pH = 7.4): 3.4609492
• Log P: 3.4724238
• 摩尔折射率: 100.645 cm^3
• 极化性: 39.27894 Å^3
• 极化表面积: 63.59 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: 3.23
• LOG S: -3.09
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5