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

• ChemBase编号: 650908
• 分子式: C14H13N7OS
• 平均质量: 327.36432
• 单一同位素质量: 327.09022907
• SMILES: c12n(nc(s1)C)cc(n2)CNc1nc(c2oc(cc2)C)cnn1
• Canonical SMILES: Cc1ccc(o1)c1cnnc(n1)NCc1nc2n(c1)nc(s2)C
• InChI: InChI=1S/C14H13N7OS/c1-8-3-4-12(22-8)11-6-16-19-13(18-11)15-5-10-7-21-14(17-10)23-9(2)20-21/h3-4,6-7H,5H2,1-2H3,(H,15,18,19)
• InChIKey: ACZNBHLNPVFTGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.636977
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2511542
• LogD (pH = 7.4): 1.2528287
• Log P: 1.2528744
• 摩尔折射率: 109.1124 cm^3
• 极化性: 32.40324 Å^3
• 极化表面积: 94.03 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: 7
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.73
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 4