(butan-2-yl)(pyridin-3-ylmethyl){[3-(pyrimidin-2-yloxy)phenyl]methyl}amine

• ChemBase编号: 597414
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: N(Cc1cnccc1)(Cc1cc(Oc2ncccn2)ccc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1cccnc1)Cc1cccc(c1)Oc1ncccn1)C
• InChI: InChI=1S/C21H24N4O/c1-3-17(2)25(16-19-8-5-10-22-14-19)15-18-7-4-9-20(13-18)26-21-23-11-6-12-24-21/h4-14,17H,3,15-16H2,1-2H3
• InChIKey: GDXYWPDMZSRMDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)(pyridin-3-ylmethyl){[3-(pyrimidin-2-yloxy)phenyl]methyl}amine
• IUPAC传统名: (pyridin-3-ylmethyl)({[3-(pyrimidin-2-yloxy)phenyl]methyl})sec-butylamine
• 别名: N-(pyridin-3-ylmethyl)-N-[3-(pyrimidin-2-yloxy)benzyl]butan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.97485274
• LogD (pH = 7.4): 2.6916926
• Log P: 3.9729116
• 摩尔折射率: 103.5989 cm^3
• 极化性: 40.155285 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.26
• LOG S: -2.21
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 8