N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 862753
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c12nc(cn1cccn2)CNC(=O)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCc1cn2c(n1)nccc2
• InChI: InChI=1S/C18H20N6O2/c25-17(21-12-15-13-24-6-2-5-20-18(24)22-15)16(14-3-1-4-19-11-14)23-7-9-26-10-8-23/h1-6,11,13,16H,7-10,12H2,(H,21,25)
• InChIKey: PACBTFSELHTXPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.033196
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8600993
• LogD (pH = 7.4): -0.7760405
• Log P: -0.7748632
• 摩尔折射率: 96.8891 cm^3
• 极化性: 36.703327 Å^3
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.02
• LOG S: -0.91
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 5