2-[2-(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]acetamide

• ChemBase编号: 435679
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C17H20N6O2S/c1-11-14(23-7-8-26-17(23)20-11)16(25)22-5-2-3-12(9-22)15-19-4-6-21(15)10-13(18)24/h4,6-8,12H,2-3,5,9-10H2,1H3,(H2,18,24)
• InChIKey: AHZNSSDAGITDSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]acetamide
• IUPAC传统名: 2-[2-(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-3-yl)imidazol-1-yl]acetamide
• 别名: 2-(2-{1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.350561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1627743
• LogD (pH = 7.4): -0.5571013
• Log P: -0.53246444
• 摩尔折射率: 108.6944 cm^3
• 极化性: 36.457733 Å^3
• 极化表面积: 98.52 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: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.37
• 极化表面积: 98.52 Å^2
• 可自由旋转的化学键: 4