2-({[2-(morpholin-4-yl)ethyl]amino}methyl)-4-(pyrimidin-2-yl)phenol

• ChemBase编号: 486899
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c2cc(c(cc2)O)CNCCN2CCOCC2)ncccn1
• Canonical SMILES: Oc1ccc(cc1CNCCN1CCOCC1)c1ncccn1
• InChI: InChI=1S/C17H22N4O2/c22-16-3-2-14(17-19-4-1-5-20-17)12-15(16)13-18-6-7-21-8-10-23-11-9-21/h1-5,12,18,22H,6-11,13H2
• InChIKey: LMYVZWYFFNTCLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(morpholin-4-yl)ethyl]amino}methyl)-4-(pyrimidin-2-yl)phenol
• IUPAC传统名: 2-({[2-(morpholin-4-yl)ethyl]amino}methyl)-4-(pyrimidin-2-yl)phenol
• 别名: 2-({[2-(4-morpholinyl)ethyl]amino}methyl)-4-(2-pyrimidinyl)phenol

理论计算性质

JChem

• Acid pKa: 7.399751
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7059978
• LogD (pH = 7.4): -0.32624686
• Log P: -0.05802511
• 摩尔折射率: 100.4559 cm^3
• 极化性: 35.3204 Å^3
• 极化表面积: 70.51 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: 6
• 质子供体: 2
• Log P: 1.11
• LOG S: -1.0
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 6