4,6-dimethyl-5-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 446711
• 分子式: C15H16N6
• 平均质量: 280.32774
• 单一同位素质量: 280.14364454
• SMILES: n1c(n[nH]c1Cc1c(nc(nc1C)N)C)c1ccccc1
• Canonical SMILES: Nc1nc(C)c(c(n1)C)Cc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C15H16N6/c1-9-12(10(2)18-15(16)17-9)8-13-19-14(21-20-13)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H2,16,17,18)(H,19,20,21)
• InChIKey: YBNJKOOFFZQIGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.773712
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.187925
• LogD (pH = 7.4): 2.2781107
• Log P: 2.2812035
• 摩尔折射率: 93.9869 cm^3
• 极化性: 30.756575 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.22
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 3