N-[(2-methylpyrimidin-5-yl)methyl]-4-(morpholin-4-yl)aniline

• ChemBase编号: 691167
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: N1(c2ccc(NCc3cnc(nc3)C)cc2)CCOCC1
• Canonical SMILES: Cc1ncc(cn1)CNc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C16H20N4O/c1-13-17-10-14(11-18-13)12-19-15-2-4-16(5-3-15)20-6-8-21-9-7-20/h2-5,10-11,19H,6-9,12H2,1H3
• InChIKey: BQWAPEYPDZPACK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylpyrimidin-5-yl)methyl]-4-(morpholin-4-yl)aniline
• IUPAC传统名: N-[(2-methylpyrimidin-5-yl)methyl]-4-(morpholin-4-yl)aniline
• 别名: N-[(2-methyl-5-pyrimidinyl)methyl]-4-(4-morpholinyl)aniline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4564044
• LogD (pH = 7.4): 1.7418113
• Log P: 1.746989
• 摩尔折射率: 85.6562 cm^3
• 极化性: 31.342804 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.09
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4