2-[2-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide

• ChemBase编号: 403137
• 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)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C18H21N7O2/c1-12-15(25-7-2-5-21-18(25)22-12)17(27)23-8-3-13(4-9-23)16-20-6-10-24(16)11-14(19)26/h2,5-7,10,13H,3-4,8-9,11H2,1H3,(H2,19,26)
• InChIKey: VOUOJHQEYIVTAC-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-4-yl)-1H-imidazol-1-yl]acetamide
• IUPAC传统名: 2-[2-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-4-yl)imidazol-1-yl]acetamide
• 别名: 2-(2-{1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• 摩尔折射率: 100.1256 cm^3
• 极化性: 36.856968 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
• Acid pKa: 15.65718
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3179977
• LogD (pH = 7.4): -1.7004484
• Log P: -1.6743277

Provided by Chembridge

• 极化表面积: 111.41 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: -1.39
• LOG S: -2.0