2-{[2-(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]methyl}pyridine

• ChemBase编号: 828241
• 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)N1CC(c2n(ccn2)Cc2ncccc2)CCC1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C21H21N7O/c29-20(18-15-28-11-4-8-24-21(28)25-18)27-10-3-5-16(13-27)19-23-9-12-26(19)14-17-6-1-2-7-22-17/h1-2,4,6-9,11-12,15-16H,3,5,10,13-14H2
• InChIKey: ALFJVQOVNOKGGR-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-3-yl)-1H-imidazol-1-yl]methyl}pyridine
• IUPAC传统名: 2-{[2-(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-3-yl)imidazol-1-yl]methyl}pyridine
• 别名: 2-({3-[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): -0.006877708
• LogD (pH = 7.4): 0.70595354
• Log P: 0.7332906
• 摩尔折射率: 109.1573 cm^3
• 极化性: 40.605892 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: -0.49
• LOG S: -1.62
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 4