methyl({2-[2-methyl-4-(pyrimidin-5-yl)phenoxy]ethyl})amine

• ChemBase编号: 538214
• 分子式: C14H17N3O
• 平均质量: 243.30428
• 单一同位素质量: 243.13716218
• SMILES: c1(cc(c(cc1)OCCNC)C)c1cncnc1
• Canonical SMILES: CNCCOc1ccc(cc1C)c1cncnc1
• InChI: InChI=1S/C14H17N3O/c1-11-7-12(13-8-16-10-17-9-13)3-4-14(11)18-6-5-15-2/h3-4,7-10,15H,5-6H2,1-2H3
• InChIKey: FALLWRJBPQDCRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({2-[2-methyl-4-(pyrimidin-5-yl)phenoxy]ethyl})amine
• IUPAC传统名: methyl({2-[2-methyl-4-(pyrimidin-5-yl)phenoxy]ethyl})amine
• 别名: N-methyl-2-(2-methyl-4-pyrimidin-5-ylphenoxy)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4862124
• LogD (pH = 7.4): -0.39952463
• Log P: 1.6883075
• 摩尔折射率: 72.0873 cm^3
• 极化性: 29.017565 Å^3
• 极化表面积: 47.04 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: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -1.36
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 5