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

• ChemBase编号: 656998
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: c1(n(cnn1)CCC)CNc1nc(c2c(nc(cc2)C)C)ccn1
• Canonical SMILES: CCCn1cnnc1CNc1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C17H21N7/c1-4-9-24-11-20-23-16(24)10-19-17-18-8-7-15(22-17)14-6-5-12(2)21-13(14)3/h5-8,11H,4,9-10H2,1-3H3,(H,18,19,22)
• InChIKey: WZTKGKPCLWDMIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.411688
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.611332
• LogD (pH = 7.4): 1.0897523
• Log P: 1.1011676
• 摩尔折射率: 95.9323 cm^3
• 极化性: 36.07249 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.25
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 6