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

• ChemBase编号: 535712
• 分子式: C15H14N6O2
• 平均质量: 310.31066
• 单一同位素质量: 310.11782372
• SMILES: n1c(noc1CN(C(=O)c1cnc(cc1)N)C)c1ncccc1
• Canonical SMILES: Nc1ccc(cn1)C(=O)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C15H14N6O2/c1-21(15(22)10-5-6-12(16)18-8-10)9-13-19-14(20-23-13)11-4-2-3-7-17-11/h2-8H,9H2,1H3,(H2,16,18)
• InChIKey: NGUZXEUTTPFMMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.86838186
• LogD (pH = 7.4): 1.0523249
• Log P: 1.0552902
• 摩尔折射率: 95.2247 cm^3
• 极化性: 31.218699 Å^3
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.8
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 4