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

• ChemBase编号: 726876
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)NC(Cc1ccncc1)C
• Canonical SMILES: CC(Nc1nccc(n1)c1ccc(nc1C)C)Cc1ccncc1
• InChI: InChI=1S/C19H21N5/c1-13-4-5-17(15(3)22-13)18-8-11-21-19(24-18)23-14(2)12-16-6-9-20-10-7-16/h4-11,14H,12H2,1-3H3,(H,21,23,24)
• InChIKey: OWIOQMPPLHEJCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1121855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7226686
• LogD (pH = 7.4): 2.4746168
• Log P: 2.49148
• 摩尔折射率: 96.2819 cm^3
• 极化性: 37.43549 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: 2.65
• LOG S: -2.49
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5