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

• ChemBase编号: 404208
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NC1CN(c2nccnc2)CCC1
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)NC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C17H18N6O/c24-17(13-3-4-15-20-7-9-23(15)11-13)21-14-2-1-8-22(12-14)16-10-18-5-6-19-16/h3-7,9-11,14H,1-2,8,12H2,(H,21,24)
• InChIKey: VVMGWMKKCYNDKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.359817
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2634911
• LogD (pH = 7.4): 0.3434526
• Log P: 0.36830774
• 摩尔折射率: 91.64 cm^3
• 极化性: 33.55767 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: 0.61
• LOG S: -2.07
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 3