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

• ChemBase编号: 512779
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C18H21N7O2/c1-12-15(25-8-3-5-21-18(25)22-12)17(27)24-7-2-4-13(10-24)16-20-6-9-23(16)11-14(19)26/h3,5-6,8-9,13H,2,4,7,10-11H2,1H3,(H2,19,26)
• InChIKey: UCGFVTKZCVTFJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1479764
• LogD (pH = 7.4): -1.5430477
• Log P: -1.5184202
• 摩尔折射率: 99.9716 cm^3
• 极化性: 36.85688 Å^3
• 极化表面积: 111.41 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: 5
• 质子供体: 1
• Log P: -1.35
• LOG S: -2.04
• 极化表面积: 111.41 Å^2
• 可自由旋转的化学键: 4