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

• ChemBase编号: 681229
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(c(CNC(=O)CN(C)C)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: CN(CC(=O)NCc1cccnc1Oc1ccc(nc1)C)C
• InChI: InChI=1S/C16H20N4O2/c1-12-6-7-14(10-18-12)22-16-13(5-4-8-17-16)9-19-15(21)11-20(2)3/h4-8,10H,9,11H2,1-3H3,(H,19,21)
• InChIKey: ZJITWSCRGFBPEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)acetamide
• 别名: N~2~,N~2~-dimethyl-N~1~-({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)glycinamide

理论计算性质

JChem

• Acid pKa: 14.630691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.529447
• LogD (pH = 7.4): 0.24333057
• Log P: 0.60012937
• 摩尔折射率: 84.2362 cm^3
• 极化性: 32.567013 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.12
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5