2-[2-(1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]acetamide

• ChemBase编号: 439184
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C19H22N6O2/c1-13-4-5-17-22-15(11-25(17)9-13)19(27)24-7-2-3-14(10-24)18-21-6-8-23(18)12-16(20)26/h4-6,8-9,11,14H,2-3,7,10,12H2,1H3,(H2,20,26)
• InChIKey: LSSNJMYHSLDZGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]acetamide
• IUPAC传统名: 2-[2-(1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)imidazol-1-yl]acetamide
• 别名: 2-(2-{1-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.411585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35665566
• LogD (pH = 7.4): 0.25699487
• Log P: 0.28173468
• 摩尔折射率: 101.3186 cm^3
• 极化性: 37.7023 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: -0.68
• LOG S: -2.6
• 极化表面积: 98.52 Å^2
• 可自由旋转的化学键: 4