N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-(5-methylfuran-2-yl)-1,2,4-triazin-3-amine

• ChemBase编号: 435968
• 分子式: C14H14N6OS
• 平均质量: 314.36556
• 单一同位素质量: 314.0949801
• SMILES: c12nc(cn1CCS2)CNc1nc(c2oc(cc2)C)cnn1
• Canonical SMILES: Cc1ccc(o1)c1cnnc(n1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C14H14N6OS/c1-9-2-3-12(21-9)11-7-16-19-13(18-11)15-6-10-8-20-4-5-22-14(20)17-10/h2-3,7-8H,4-6H2,1H3,(H,15,18,19)
• InChIKey: VHTZRXIQGQHPKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.6415415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2647728
• LogD (pH = 7.4): 1.3062389
• Log P: 1.3068211
• 摩尔折射率: 87.4385 cm^3
• 极化性: 32.58952 Å^3
• 极化表面积: 81.66 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: 6
• 质子供体: 1
• Log P: 1.74
• LOG S: -4.74
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4