N-[1-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 329705
• 分子式: C14H16N6OS2
• 平均质量: 348.44644
• 单一同位素质量: 348.08270116
• SMILES: c1(nc2n(c1)ccs2)C(=O)NC1(c2sc(nn2)N)CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1)ccs2)NC1(CCCCC1)c1nnc(s1)N
• InChI: InChI=1S/C14H16N6OS2/c15-12-19-18-11(23-12)14(4-2-1-3-5-14)17-10(21)9-8-20-6-7-22-13(20)16-9/h6-8H,1-5H2,(H2,15,19)(H,17,21)
• InChIKey: KVGUVRZUNSEKTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.446437
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.70881
• LogD (pH = 7.4): 1.7088099
• Log P: 1.7088448
• 摩尔折射率: 101.614 cm^3
• 极化性: 32.924927 Å^3
• 极化表面积: 98.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.99
• 极化表面积: 98.2 Å^2
• 可自由旋转的化学键: 3