5-(5-methylfuran-2-yl)-N-[3-(pyridin-3-yl)propyl]-1,2,4-triazin-3-amine

• ChemBase编号: 679039
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(c2nc(nnc2)NCCCc2cnccc2)oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1cnnc(n1)NCCCc1cccnc1
• InChI: InChI=1S/C16H17N5O/c1-12-6-7-15(22-12)14-11-19-21-16(20-14)18-9-3-5-13-4-2-8-17-10-13/h2,4,6-8,10-11H,3,5,9H2,1H3,(H,18,20,21)
• InChIKey: UUADFRMGNCFDNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methylfuran-2-yl)-N-[3-(pyridin-3-yl)propyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(5-methylfuran-2-yl)-N-[3-(pyridin-3-yl)propyl]-1,2,4-triazin-3-amine
• 别名: 5-(5-methyl-2-furyl)-N-[3-(3-pyridinyl)propyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.734372
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4733231
• LogD (pH = 7.4): 1.7489256
• Log P: 1.7544439
• 摩尔折射率: 86.8419 cm^3
• 极化性: 32.533936 Å^3
• 极化表面积: 76.73 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: 2.8
• LOG S: -4.38
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 6