N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-2-acetamidoacetamide

• ChemBase编号: 520670
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(nc(c(cn1)C(NC(=O)CNC(=O)C)C)C)N1CCCCCCC1
• Canonical SMILES: O=C(NC(c1cnc(nc1C)N1CCCCCCC1)C)CNC(=O)C
• InChI: InChI=1S/C18H29N5O2/c1-13(21-17(25)12-19-15(3)24)16-11-20-18(22-14(16)2)23-9-7-5-4-6-8-10-23/h11,13H,4-10,12H2,1-3H3,(H,19,24)(H,21,25)
• InChIKey: WVWKCMOOILRYNI-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-acetamidoacetamide
• IUPAC传统名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-2-acetamidoacetamide
• 别名: N~2~-acetyl-N~1~-{1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}glycinamide

理论计算性质

JChem

• Acid pKa: 12.464947
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9546449
• LogD (pH = 7.4): 0.9632318
• Log P: 0.96334577
• 摩尔折射率: 98.1719 cm^3
• 极化性: 37.08578 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.44
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5