2-[(1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}piperidin-4-yl)oxy]pyrimidine

• ChemBase编号: 850143
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2C(=O)N1CCC(CC1)Oc1ncccn1)C
• InChI: InChI=1S/C19H21N5O2/c1-13-4-11-24-16(12-13)22-14(2)17(24)18(25)23-9-5-15(6-10-23)26-19-20-7-3-8-21-19/h3-4,7-8,11-12,15H,5-6,9-10H2,1-2H3
• InChIKey: BWJCGKBAFKYVNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}piperidin-4-yl)oxy]pyrimidine
• IUPAC传统名: 2-[(1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}piperidin-4-yl)oxy]pyrimidine
• 别名: 2,7-dimethyl-3-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9589409
• LogD (pH = 7.4): 1.0288482
• Log P: 1.0298214
• 摩尔折射率: 98.9129 cm^3
• 极化性: 36.645386 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.19
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 3