{[2-(morpholin-4-yl)pyridin-3-yl]methyl}({[4-(pyrimidin-2-yloxy)phenyl]methyl})amine

• ChemBase编号: 588137
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(N2CCOCC2)c(CNCc2ccc(Oc3ncccn3)cc2)cccn1
• Canonical SMILES: O1CCN(CC1)c1ncccc1CNCc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C21H23N5O2/c1-3-18(20(23-8-1)26-11-13-27-14-12-26)16-22-15-17-4-6-19(7-5-17)28-21-24-9-2-10-25-21/h1-10,22H,11-16H2
• InChIKey: KOCBZYJQHXOQLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(morpholin-4-yl)pyridin-3-yl]methyl}({[4-(pyrimidin-2-yloxy)phenyl]methyl})amine
• IUPAC传统名: {[2-(morpholin-4-yl)pyridin-3-yl]methyl}({[4-(pyrimidin-2-yloxy)phenyl]methyl})amine
• 别名: 1-[2-(4-morpholinyl)-3-pyridinyl]-N-[4-(2-pyrimidinyloxy)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.08519179
• LogD (pH = 7.4): 1.841468
• Log P: 2.777959
• 摩尔折射率: 108.4294 cm^3
• 极化性: 41.239746 Å^3
• 极化表面积: 72.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.18
• LOG S: -3.01
• 极化表面积: 72.4 Å^2
• 可自由旋转的化学键: 7