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

• ChemBase编号: 572955
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: n1c(onc1CNC(=O)c1cnc(N(Cc2c(ccs2)C)C)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)N(Cc1sccc1C)C)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C19H23N5O2S/c1-12(2)19-22-16(23-26-19)10-21-18(25)14-5-6-17(20-9-14)24(4)11-15-13(3)7-8-27-15/h5-9,12H,10-11H2,1-4H3,(H,21,25)
• InChIKey: MZYCFOCGUBKWJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.189538
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0422006
• LogD (pH = 7.4): 4.1273055
• Log P: 4.1285114
• 摩尔折射率: 107.5435 cm^3
• 极化性: 39.1281 Å^3
• 极化表面积: 84.15 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: 5
• 质子供体: 1
• Log P: 3.43
• LOG S: -5.48
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6