methyl[(5-methylfuran-2-yl)methyl]{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 795108
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(ncc(cn1)CN(Cc1oc(cc1)C)C)c1ncccc1
• Canonical SMILES: CN(Cc1ccc(o1)C)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C17H18N4O/c1-13-6-7-15(22-13)12-21(2)11-14-9-19-17(20-10-14)16-5-3-4-8-18-16/h3-10H,11-12H2,1-2H3
• InChIKey: XUXMBVPMZYOZOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methylfuran-2-yl)methyl]{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: methyl[(5-methylfuran-2-yl)methyl]{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• 别名: N-methyl-1-(5-methyl-2-furyl)-N-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8079444
• LogD (pH = 7.4): 2.2427025
• Log P: 2.4213512
• 摩尔折射率: 96.3004 cm^3
• 极化性: 33.201077 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.46
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5