N-butyl-2-[(5,6-dimethylpyrimidin-4-yl)(methyl)amino]acetamide

• ChemBase编号: 534540
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1(c(c(ncn1)C)C)N(CC(=O)NCCCC)C
• Canonical SMILES: CCCCNC(=O)CN(c1ncnc(c1C)C)C
• InChI: InChI=1S/C13H22N4O/c1-5-6-7-14-12(18)8-17(4)13-10(2)11(3)15-9-16-13/h9H,5-8H2,1-4H3,(H,14,18)
• InChIKey: DYFHLYRXDQJIOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-[(5,6-dimethylpyrimidin-4-yl)(methyl)amino]acetamide
• IUPAC传统名: N-butyl-2-[(5,6-dimethylpyrimidin-4-yl)(methyl)amino]acetamide
• 别名: N~1~-butyl-N~2~-(5,6-dimethylpyrimidin-4-yl)-N~2~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 15.357855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1726362
• LogD (pH = 7.4): 1.60586
• Log P: 1.6156442
• 摩尔折射率: 73.7742 cm^3
• 极化性: 27.305754 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.36
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6