N-butyl-2-[1-(2,4-dimethylpyrimidin-5-yl)-N-methylformamido]acetamide

• ChemBase编号: 580488
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(C(=O)N(CC(=O)NCCCC)C)c(nc(nc1)C)C
• Canonical SMILES: CCCCNC(=O)CN(C(=O)c1cnc(nc1C)C)C
• InChI: InChI=1S/C14H22N4O2/c1-5-6-7-15-13(19)9-18(4)14(20)12-8-16-11(3)17-10(12)2/h8H,5-7,9H2,1-4H3,(H,15,19)
• InChIKey: HKFOQOWSVPQWPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-[1-(2,4-dimethylpyrimidin-5-yl)-N-methylformamido]acetamide
• IUPAC传统名: N-butyl-2-[1-(2,4-dimethylpyrimidin-5-yl)-N-methylformamido]acetamide
• 别名: N-[2-(butylamino)-2-oxoethyl]-N,2,4-trimethylpyrimidine-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.051391
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23512986
• LogD (pH = 7.4): 0.2353796
• Log P: 0.2353828
• 摩尔折射率: 77.4871 cm^3
• 极化性: 29.03368 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.22
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6