6-(cyclopentylamino)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 345450
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c(onc1CNC(=O)c1cnc(NC2CCCC2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCCC1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C17H23N5O2/c1-11(2)17-21-15(22-24-17)10-19-16(23)12-7-8-14(18-9-12)20-13-5-3-4-6-13/h7-9,11,13H,3-6,10H2,1-2H3,(H,18,20)(H,19,23)
• InChIKey: XTHPRWLLRSFWQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopentylamino)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-(cyclopentylamino)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-3-carboxamide
• 别名: 6-(cyclopentylamino)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.214031
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4981186
• LogD (pH = 7.4): 2.620419
• Log P: 2.6222372
• 摩尔折射率: 93.1782 cm^3
• 极化性: 33.910336 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.94
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5