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

• ChemBase编号: 520873
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(onc1CNC(=O)c1cnc(N(Cc2oc(cc2)C)C)cc1)C(C)C
• Canonical SMILES: Cc1ccc(o1)CN(c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C19H23N5O3/c1-12(2)19-22-16(23-27-19)10-21-18(25)14-6-8-17(20-9-14)24(4)11-15-7-5-13(3)26-15/h5-9,12H,10-11H2,1-4H3,(H,21,25)
• InChIKey: DAJDQIJEIYMJNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.187194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8455954
• LogD (pH = 7.4): 2.9285555
• Log P: 2.9297283
• 摩尔折射率: 103.153 cm^3
• 极化性: 37.355648 Å^3
• 极化表面积: 97.29 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: 1
• Log P: 2.78
• LOG S: -5.51
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 6