2-methyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 862709
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H20N6O/c1-13-10-24-11-14(5-6-16(24)21-13)17(25)22-15-4-2-9-23(12-15)18-19-7-3-8-20-18/h3,5-8,10-11,15H,2,4,9,12H2,1H3,(H,22,25)
• InChIKey: YVWZTRGIBDPTKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-methyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-methyl-N-(1-pyrimidin-2-ylpiperidin-3-yl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.360881
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4377992
• LogD (pH = 7.4): 1.0748171
• Log P: 1.0958409
• 摩尔折射率: 96.8421 cm^3
• 极化性: 35.32338 Å^3
• 极化表面积: 75.42 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: 1.89
• LOG S: -3.27
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 3