N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 533751
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCCn1c(=O)cccc1C)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C18H26N4O2/c1-13(2)17-19-10-12-22(17)15(4)18(24)20-9-6-11-21-14(3)7-5-8-16(21)23/h5,7-8,10,12-13,15H,6,9,11H2,1-4H3,(H,20,24)
• InChIKey: UTKYLYMOXIQPEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.463267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.28886455
• LogD (pH = 7.4): 1.1069398
• Log P: 1.2395651
• 摩尔折射率: 96.5065 cm^3
• 极化性: 35.895958 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.16
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 7