N-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine

• ChemBase编号: 411832
• 分子式: C17H18N6
• 平均质量: 306.36502
• 单一同位素质量: 306.15929461
• SMILES: n1c(nncc1c1c(C)cccc1)NCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CNc1nncc(n1)c1ccccc1C
• InChI: InChI=1S/C17H18N6/c1-11-6-4-5-7-14(11)15-9-19-23-17(22-15)18-10-16-20-12(2)8-13(3)21-16/h4-9H,10H2,1-3H3,(H,18,22,23)
• InChIKey: SJKYPNUQFDISPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 11.015769
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2585797
• LogD (pH = 7.4): 2.258597
• Log P: 2.2587008
• 摩尔折射率: 92.5014 cm^3
• 极化性: 34.69305 Å^3
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -4.89
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 4