4-(2,6-dimethylpyridin-3-yl)-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]pyrimidin-2-amine

• ChemBase编号: 581194
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: c1(ncnn1C)C(Nc1nc(c2c(nc(cc2)C)C)ccn1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)Nc1nccc(n1)c1ccc(nc1C)C)C
• InChI: InChI=1S/C19H25N7/c1-12(2)10-17(18-21-11-22-26(18)5)25-19-20-9-8-16(24-19)15-7-6-13(3)23-14(15)4/h6-9,11-12,17H,10H2,1-5H3,(H,20,24,25)
• InChIKey: ITWBDXHFBMLFON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]pyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]pyrimidin-2-amine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.828176
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1519306
• LogD (pH = 7.4): 2.6298876
• Log P: 2.6412976
• 摩尔折射率: 114.837 cm^3
• 极化性: 39.749992 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: 2.67
• LOG S: -4.04
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 6