3-{imidazo[1,2-a]pyridin-2-yl}-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide

• ChemBase编号: 415685
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n12c(nc(c1)CCC(=O)NCc1cc(N3CCOCC3)ncn1)cccc2
• Canonical SMILES: O=C(CCc1nc2n(c1)cccc2)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C19H22N6O2/c26-19(5-4-15-13-25-6-2-1-3-17(25)23-15)20-12-16-11-18(22-14-21-16)24-7-9-27-10-8-24/h1-3,6,11,13-14H,4-5,7-10,12H2,(H,20,26)
• InChIKey: KPMCROLWBMCGKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.964544
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.26540983
• LogD (pH = 7.4): 0.47125545
• Log P: 0.49895138
• 摩尔折射率: 102.7114 cm^3
• 极化性: 38.148785 Å^3
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.66
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 6