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

• ChemBase编号: 673936
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(C(C(=O)NCc2c(Oc3cnc(cc3)C)nccc2)(C)C)cccc1
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)C(n1cccc1)(C)C
• InChI: InChI=1S/C20H22N4O2/c1-15-8-9-17(14-22-15)26-18-16(7-6-10-21-18)13-23-19(25)20(2,3)24-11-4-5-12-24/h4-12,14H,13H2,1-3H3,(H,23,25)
• InChIKey: SDXXXZGFGBNDMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.731525
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.551311
• LogD (pH = 7.4): 2.686246
• Log P: 2.688296
• 摩尔折射率: 99.1688 cm^3
• 极化性: 38.339596 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.46
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6