2-methyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]imidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 860245
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N[C@H](c1ncccc1C)C
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C16H17N5O/c1-10-6-4-7-17-13(10)11(2)19-15(22)14-12(3)20-16-18-8-5-9-21(14)16/h4-9,11H,1-3H3,(H,19,22)/t11-/m0/s1
• InChIKey: IQOIJRCCPYOODZ-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]imidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 2-methyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]imidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: 2-methyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]imidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.765023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55541945
• LogD (pH = 7.4): 0.6027994
• Log P: 0.60344076
• 摩尔折射率: 84.7023 cm^3
• 极化性: 31.16123 Å^3
• 极化表面积: 72.18 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -1.19
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 3