methyl 4-({[2-(dimethylamino)pyridin-3-yl]methyl}carbamoyl)butanoate

• ChemBase编号: 536259
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c1(c(CNC(=O)CCCC(=O)OC)cccn1)N(C)C
• Canonical SMILES: COC(=O)CCCC(=O)NCc1cccnc1N(C)C
• InChI: InChI=1S/C14H21N3O3/c1-17(2)14-11(6-5-9-15-14)10-16-12(18)7-4-8-13(19)20-3/h5-6,9H,4,7-8,10H2,1-3H3,(H,16,18)
• InChIKey: BFAWTFGUOKBZEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[2-(dimethylamino)pyridin-3-yl]methyl}carbamoyl)butanoate
• IUPAC传统名: methyl 4-({[2-(dimethylamino)pyridin-3-yl]methyl}carbamoyl)butanoate
• 别名: methyl 5-({[2-(dimethylamino)-3-pyridinyl]methyl}amino)-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 15.361759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.072060786
• LogD (pH = 7.4): 0.789539
• Log P: 0.8180153
• 摩尔折射率: 76.8238 cm^3
• 极化性: 29.139677 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -3.03
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6