3-(1H-imidazol-1-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)butanamide

• ChemBase编号: 369871
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c(CNC(=O)CC(n2cncc2)C)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: O=C(CC(n1cncc1)C)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C19H21N5O2/c1-14-5-6-17(12-22-14)26-19-16(4-3-7-21-19)11-23-18(25)10-15(2)24-9-8-20-13-24/h3-9,12-13,15H,10-11H2,1-2H3,(H,23,25)
• InChIKey: DKJKBIRXOWIIDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-1-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)butanamide
• IUPAC传统名: 3-(imidazol-1-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)butanamide
• 别名: 3-(1H-imidazol-1-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.763758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47573942
• LogD (pH = 7.4): 1.0752327
• Log P: 1.1419995
• 摩尔折射率: 97.2758 cm^3
• 极化性: 37.453346 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.75
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7