[(2-ethylpyrimidin-5-yl)methyl]({[2-(morpholin-4-yl)pyridin-3-yl]methyl})amine

• ChemBase编号: 693236
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(N2CCOCC2)c(CNCc2cnc(nc2)CC)cccn1
• Canonical SMILES: CCc1ncc(cn1)CNCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C17H23N5O/c1-2-16-20-11-14(12-21-16)10-18-13-15-4-3-5-19-17(15)22-6-8-23-9-7-22/h3-5,11-12,18H,2,6-10,13H2,1H3
• InChIKey: DHBDUENIFLBQQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethylpyrimidin-5-yl)methyl]({[2-(morpholin-4-yl)pyridin-3-yl]methyl})amine
• IUPAC传统名: [(2-ethylpyrimidin-5-yl)methyl]({[2-(morpholin-4-yl)pyridin-3-yl]methyl})amine
• 别名: 1-(2-ethyl-5-pyrimidinyl)-N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5245456
• LogD (pH = 7.4): 1.2311654
• Log P: 1.7559793
• 摩尔折射率: 91.4939 cm^3
• 极化性: 34.511406 Å^3
• 极化表面积: 63.17 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: 5
• 质子供体: 1
• Log P: 0.11
• LOG S: -2.6
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5