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

• ChemBase编号: 855101
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(c(CNC(=O)Cn2cncc2)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: O=C(Cn1cncc1)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C17H17N5O2/c1-13-4-5-15(10-20-13)24-17-14(3-2-6-19-17)9-21-16(23)11-22-8-7-18-12-22/h2-8,10,12H,9,11H2,1H3,(H,21,23)
• InChIKey: SMMYPFCDASCTBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.321184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17239143
• LogD (pH = 7.4): 0.4269776
• Log P: 0.48841175
• 摩尔折射率: 88.1576 cm^3
• 极化性: 33.77655 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 0.39
• LOG S: -3.6
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6