N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 774926
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N[C@H]1[C@H](NC(=O)C)Cc2c1cccc2
• Canonical SMILES: CC(=O)N[C@@H]1Cc2c([C@H]1NC(=O)c1cn3c(n1)ccc(c3)C)cccc2
• InChI: InChI=1S/C20H20N4O2/c1-12-7-8-18-22-17(11-24(18)10-12)20(26)23-19-15-6-4-3-5-14(15)9-16(19)21-13(2)25/h3-8,10-11,16,19H,9H2,1-2H3,(H,21,25)(H,23,26)/t16-,19-/m1/s1
• InChIKey: MPQWSLBGONVBBA-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[(1R,2R)-2-(acetylamino)-2,3-dihydro-1H-inden-1-yl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.841663
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6298512
• LogD (pH = 7.4): 1.6387795
• Log P: 1.6388961
• 摩尔折射率: 99.2369 cm^3
• 极化性: 37.1693 Å^3
• 极化表面积: 75.5 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: 3
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.87
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 3