2,7-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 749726
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1c(C)nc2n1ccc(c2)C
• InChI: InChI=1S/C19H22N4O3/c1-11-4-5-23-17(6-11)20-13(3)18(23)19(24)21-16-10-25-9-14(16)8-15-7-12(2)22-26-15/h4-7,14,16H,8-10H2,1-3H3,(H,21,24)/t14-,16+/m1/s1
• InChIKey: PJAOWGYTYOVKDR-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 2,7-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: 2,7-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]imidazo[1,2-a]pyridine-3-carboxamide
• 别名: 2,7-dimethyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}imidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.112734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.544708
• LogD (pH = 7.4): 0.61658704
• Log P: 0.61759025
• 摩尔折射率: 98.2092 cm^3
• 极化性: 36.20905 Å^3
• 极化表面积: 81.66 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: 1.54
• LOG S: -3.1
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4