5-(5-methylfuran-2-yl)-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1,2,4-triazin-3-amine

• ChemBase编号: 678646
• 分子式: C15H15N7OS
• 平均质量: 341.3909
• 单一同位素质量: 341.10587914
• SMILES: c12n(nc(s1)C)cc(n2)CCNc1nc(c2oc(cc2)C)cnn1
• Canonical SMILES: Cc1ccc(o1)c1cnnc(n1)NCCc1nc2n(c1)nc(s2)C
• InChI: InChI=1S/C15H15N7OS/c1-9-3-4-13(23-9)12-7-17-20-14(19-12)16-6-5-11-8-22-15(18-11)24-10(2)21-22/h3-4,7-8H,5-6H2,1-2H3,(H,16,19,20)
• InChIKey: RTBIYUGSTJKXRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methylfuran-2-yl)-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(5-methylfuran-2-yl)-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1,2,4-triazin-3-amine
• 别名: 5-(5-methyl-2-furyl)-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.569948
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4849544
• LogD (pH = 7.4): 1.4898244
• Log P: 1.4898871
• 摩尔折射率: 113.8118 cm^3
• 极化性: 34.16346 Å^3
• 极化表面积: 94.03 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: 7
• 质子供体: 1
• Log P: 3.0
• LOG S: -5.12
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 5