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

• ChemBase编号: 392291
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c1(c2nc(nnc2)NCc2nc(cc(n2)C)C)oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1cnnc(n1)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C15H16N6O/c1-9-6-10(2)19-14(18-9)8-16-15-20-12(7-17-21-15)13-5-4-11(3)22-13/h4-7H,8H2,1-3H3,(H,16,20,21)
• InChIKey: ZGVJEJFERPUORI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.762605
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.97099954
• LogD (pH = 7.4): 0.97083277
• Log P: 0.97101486
• 摩尔折射率: 85.0008 cm^3
• 极化性: 31.565104 Å^3
• 极化表面积: 89.62 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: 6
• 质子供体: 1
• Log P: 1.81
• LOG S: -4.59
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 4