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

• ChemBase编号: 676109
• 分子式: C21H24N6S
• 平均质量: 392.52046
• 单一同位素质量: 392.1783158
• SMILES: c12nc(cn1CCS2)CNc1nc(c2ccc(cc2)C2CCCCC2)cnn1
• Canonical SMILES: C1CCC(CC1)c1ccc(cc1)c1cnnc(n1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C21H24N6S/c1-2-4-15(5-3-1)16-6-8-17(9-7-16)19-13-23-26-20(25-19)22-12-18-14-27-10-11-28-21(27)24-18/h6-9,13-15H,1-5,10-12H2,(H,22,25,26)
• InChIKey: RXHNEEVDMMHJPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.900073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1198297
• LogD (pH = 7.4): 4.16143
• Log P: 4.1620026
• 摩尔折射率: 116.0895 cm^3
• 极化性: 44.182743 Å^3
• 极化表面积: 68.52 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: 4.48
• LOG S: -7.1
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5