2-{[2-(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]methyl}pyridine

• ChemBase编号: 683033
• 分子式: C21H21N7O
• 平均质量: 387.43774
• 单一同位素质量: 387.18075833
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CCC(c2n(ccn2)Cc2ncccc2)CC1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C21H21N7O/c29-20(18-15-28-10-3-8-24-21(28)25-18)26-11-5-16(6-12-26)19-23-9-13-27(19)14-17-4-1-2-7-22-17/h1-4,7-10,13,15-16H,5-6,11-12,14H2
• InChIKey: MVVWZIRQUDELIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]methyl}pyridine
• IUPAC传统名: 2-{[2-(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-4-yl)imidazol-1-yl]methyl}pyridine
• 别名: 2-({4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.17678222
• LogD (pH = 7.4): 0.5484818
• Log P: 0.57738316
• 摩尔折射率: 109.3113 cm^3
• 极化性: 40.605984 Å^3
• 极化表面积: 81.21 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: 0
• Log P: -0.54
• LOG S: -1.57
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 4