2,7-dimethyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 738326
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2C(=O)NCc1ncnc(c1)N1CCOCC1)C
• InChI: InChI=1S/C19H22N6O2/c1-13-3-4-25-17(9-13)23-14(2)18(25)19(26)20-11-15-10-16(22-12-21-15)24-5-7-27-8-6-24/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,20,26)
• InChIKey: UJRKVUAYPOECGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7-dimethyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: 2,7-dimethyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}imidazo[1,2-a]pyridine-3-carboxamide
• 别名: 2,7-dimethyl-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}imidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.856203
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.66727716
• LogD (pH = 7.4): 0.76376766
• Log P: 0.76509404
• 摩尔折射率: 103.993 cm^3
• 极化性: 37.796738 Å^3
• 极化表面积: 84.65 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: 0.81
• LOG S: -2.56
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 4