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

• ChemBase编号: 589928
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1(c(=O)cccc1C)CCC(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(NC(C(C)(C)C)Cn1cncc1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C18H26N4O2/c1-14-6-5-7-17(24)22(14)10-8-16(23)20-15(18(2,3)4)12-21-11-9-19-13-21/h5-7,9,11,13,15H,8,10,12H2,1-4H3,(H,20,23)
• InChIKey: DCUKJKOLESOFOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.605233
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.631891
• LogD (pH = 7.4): 1.0962621
• Log P: 1.1633382
• 摩尔折射率: 96.017 cm^3
• 极化性: 35.974228 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: 0.9
• LOG S: -2.38
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 7