N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 722410
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NC(c1n(ccn1)C)C1CC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C17H19N5O/c1-11-3-6-14-19-13(10-22(14)9-11)17(23)20-15(12-4-5-12)16-18-7-8-21(16)2/h3,6-10,12,15H,4-5H2,1-2H3,(H,20,23)
• InChIKey: FHMJTNOXSASAIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[cyclopropyl(1-methylimidazol-2-yl)methyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.335932
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.113027
• LogD (pH = 7.4): 1.6135361
• Log P: 1.6285167
• 摩尔折射率: 88.0591 cm^3
• 极化性: 32.703625 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.63
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4