N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

• ChemBase编号: 451660
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(nc(c(cn1)C(NC(=O)Cc1nonc1C)C)C)N1CCCCCCC1
• Canonical SMILES: O=C(Cc1nonc1C)NC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C19H28N6O2/c1-13(21-18(26)11-17-15(3)23-27-24-17)16-12-20-19(22-14(16)2)25-9-7-5-4-6-8-10-25/h12-13H,4-11H2,1-3H3,(H,21,26)
• InChIKey: NXULJCPWFKSIKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• IUPAC传统名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• 别名: N-{1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.622774
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0003338
• LogD (pH = 7.4): 2.008924
• Log P: 2.0090346
• 摩尔折射率: 104.6804 cm^3
• 极化性: 38.685184 Å^3
• 极化表面积: 97.04 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: 6
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.85
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5