N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-6-chloroimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 577690
• 分子式: C13H13ClN6OS
• 平均质量: 336.79992
• 单一同位素质量: 336.05600775
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)NC(c1sc(nn1)N)(C)C
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)NC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C13H13ClN6OS/c1-13(2,11-18-19-12(15)22-11)17-10(21)8-6-20-5-7(14)3-4-9(20)16-8/h3-6H,1-2H3,(H2,15,19)(H,17,21)
• InChIKey: KGWKCVVJZLBAQG-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-chloroimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-6-chloroimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-6-chloroimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.980947
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2490184
• LogD (pH = 7.4): 1.2531453
• Log P: 1.2533007
• 摩尔折射率: 86.996 cm^3
• 极化性: 31.321186 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: 1.51
• LOG S: -2.94
• 极化表面积: 98.2 Å^2
• 可自由旋转的化学键: 3