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

• ChemBase编号: 782002
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1c(onc1CNC(=O)c1cnc(NCC2COCC2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)NCC1COCC1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C17H23N5O3/c1-11(2)17-21-15(22-25-17)9-20-16(23)13-3-4-14(19-8-13)18-7-12-5-6-24-10-12/h3-4,8,11-12H,5-7,9-10H2,1-2H3,(H,18,19)(H,20,23)
• InChIKey: AWUWNPUGOAVVKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2191305
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.181791
• LogD (pH = 7.4): 1.3116186
• Log P: 1.3135675
• 摩尔折射率: 95.3587 cm^3
• 极化性: 34.638725 Å^3
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.73
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 7