N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(methylamino)-N-(propan-2-yl)pyridine-4-carboxamide

• ChemBase编号: 602360
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: n1c(noc1C)CN(C(=O)c1cc(ncc1)NC)C(C)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N(C(C)C)Cc1noc(n1)C
• InChI: InChI=1S/C14H19N5O2/c1-9(2)19(8-13-17-10(3)21-18-13)14(20)11-5-6-16-12(7-11)15-4/h5-7,9H,8H2,1-4H3,(H,15,16)
• InChIKey: QCRUQACATNTFGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(methylamino)-N-(propan-2-yl)pyridine-4-carboxamide
• IUPAC传统名: N-isopropyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(methylamino)pyridine-4-carboxamide
• 别名: N-isopropyl-2-(methylamino)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]isonicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0697452
• LogD (pH = 7.4): 1.1550003
• Log P: 1.1562089
• 摩尔折射率: 81.6277 cm^3
• 极化性: 29.131235 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.69
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5