2-oxo-N-[1-(pyrazin-2-yl)piperidin-3-yl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 859982
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)NC1CN(c2nccnc2)CCC1
• Canonical SMILES: O=C(c1cc2CCCc2[nH]c1=O)NC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C18H21N5O2/c24-17(14-9-12-3-1-5-15(12)22-18(14)25)21-13-4-2-8-23(11-13)16-10-19-6-7-20-16/h6-7,9-10,13H,1-5,8,11H2,(H,21,24)(H,22,25)
• InChIKey: KHXKTZSTUREZIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[1-(pyrazin-2-yl)piperidin-3-yl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-oxo-N-[1-(pyrazin-2-yl)piperidin-3-yl]-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-oxo-N-(1-pyrazin-2-ylpiperidin-3-yl)-2,5,6,7-tetrahydro-1H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.964173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.05939933
• LogD (pH = 7.4): 0.059404526
• Log P: 0.05951086
• 摩尔折射率: 95.3899 cm^3
• 极化性: 35.23108 Å^3
• 极化表面积: 87.22 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: 2
• Log P: -0.14
• LOG S: -2.87
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3