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

• ChemBase编号: 483959
• 分子式: C18H15N5OS
• 平均质量: 349.4096
• 单一同位素质量: 349.09973113
• SMILES: n1c(scc1CNc1nc(c2oc(cc2)C)cnn1)c1ccccc1
• Canonical SMILES: Cc1ccc(o1)c1cnnc(n1)NCc1csc(n1)c1ccccc1
• InChI: InChI=1S/C18H15N5OS/c1-12-7-8-16(24-12)15-10-20-23-18(22-15)19-9-14-11-25-17(21-14)13-5-3-2-4-6-13/h2-8,10-11H,9H2,1H3,(H,19,22,23)
• InChIKey: OCKYDVCWMCTVRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.667694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0038073
• LogD (pH = 7.4): 3.0038977
• Log P: 3.0039213
• 摩尔折射率: 109.4306 cm^3
• 极化性: 37.87309 Å^3
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.7
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5