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

• ChemBase编号: 658812
• 分子式: C12H14N6OS2
• 平均质量: 322.40916
• 单一同位素质量: 322.0670511
• SMILES: c1(n2c(nc1C)scc2)C(=O)NC(c1sc(nn1)N)(C)C
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)c1c(C)nc2n1ccs2)(C)C
• InChI: InChI=1S/C12H14N6OS2/c1-6-7(18-4-5-20-11(18)14-6)8(19)15-12(2,3)9-16-17-10(13)21-9/h4-5H,1-3H3,(H2,13,17)(H,15,19)
• InChIKey: VMBQEURSFYKHBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.010912
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3476255
• LogD (pH = 7.4): 0.34846738
• Log P: 0.34847823
• 摩尔折射率: 94.6082 cm^3
• 极化性: 29.915806 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: 2.26
• LOG S: -3.48
• 极化表面积: 98.2 Å^2
• 可自由旋转的化学键: 3