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

• ChemBase编号: 325062
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(C(=O)NC(Cc2nccnc2)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NC(Cc1cnccn1)C
• InChI: InChI=1S/C17H20N4O2/c1-11(8-13-10-18-6-7-19-13)20-16(22)14-9-12-4-3-5-15(12)21-17(14)23-2/h6-7,9-11H,3-5,8H2,1-2H3,(H,20,22)
• InChIKey: BRAMBSMQFMRKLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[1-(pyrazin-2-yl)propan-2-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-[1-(pyrazin-2-yl)propan-2-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-methoxy-N-[1-methyl-2-(2-pyrazinyl)ethyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5437975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1719165
• LogD (pH = 7.4): 1.1724583
• Log P: 1.1724654
• 摩尔折射率: 86.0051 cm^3
• 极化性: 32.76862 Å^3
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.74
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 5