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

• ChemBase编号: 841758
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NC(c1n(ccn1)C)C1CC1
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C17H19N5O/c1-11-9-22-10-13(5-6-14(22)19-11)17(23)20-15(12-3-4-12)16-18-7-8-21(16)2/h5-10,12,15H,3-4H2,1-2H3,(H,20,23)
• InChIKey: CWFUTAWJIMVDRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.416783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3000063
• LogD (pH = 7.4): 0.82487243
• Log P: 0.86061513
• 摩尔折射率: 87.9814 cm^3
• 极化性: 32.69978 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: 1.01
• LOG S: -2.32
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4