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

• ChemBase编号: 407982
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c(onc1CNC(=O)c1cnc(NC(C2CC2)C)cc1)C(C)C
• Canonical SMILES: CC(C1CC1)Nc1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C17H23N5O2/c1-10(2)17-21-15(22-24-17)9-19-16(23)13-6-7-14(18-8-13)20-11(3)12-4-5-12/h6-8,10-12H,4-5,9H2,1-3H3,(H,18,20)(H,19,23)
• InChIKey: LUNFOEMAKVVEPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.21403
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3858128
• LogD (pH = 7.4): 2.5081105
• Log P: 2.5099287
• 摩尔折射率: 93.1258 cm^3
• 极化性: 33.910336 Å^3

Provided by Chembridge

• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 2.43
• LOG S: -4.73