5-(5-methylfuran-2-yl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine

• ChemBase编号: 328307
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(c2nc(nnc2)NCC2CCOCC2)oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1cnnc(n1)NCC1CCOCC1
• InChI: InChI=1S/C14H18N4O2/c1-10-2-3-13(20-10)12-9-16-18-14(17-12)15-8-11-4-6-19-7-5-11/h2-3,9,11H,4-8H2,1H3,(H,15,17,18)
• InChIKey: XONLWSJWJGZRGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methylfuran-2-yl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(5-methylfuran-2-yl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine
• 别名: 5-(5-methyl-2-furyl)-N-(tetrahydro-2H-pyran-4-ylmethyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.647801
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9361947
• LogD (pH = 7.4): 0.93619984
• Log P: 0.93620014
• 摩尔折射率: 78.3237 cm^3
• 极化性: 29.407154 Å^3
• 极化表面积: 73.07 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: 2.07
• LOG S: -3.47
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 4