[(2-ethylpyrimidin-4-yl)methyl](methyl){[1-(morpholin-4-yl)cyclohexyl]methyl}amine

• ChemBase编号: 623914
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: C1(N2CCOCC2)(CN(Cc2nc(ncc2)CC)C)CCCCC1
• Canonical SMILES: CCc1nccc(n1)CN(CC1(CCCCC1)N1CCOCC1)C
• InChI: InChI=1S/C19H32N4O/c1-3-18-20-10-7-17(21-18)15-22(2)16-19(8-5-4-6-9-19)23-11-13-24-14-12-23/h7,10H,3-6,8-9,11-16H2,1-2H3
• InChIKey: VTBAAIYOQGCESE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethylpyrimidin-4-yl)methyl](methyl){[1-(morpholin-4-yl)cyclohexyl]methyl}amine
• IUPAC传统名: [(2-ethylpyrimidin-4-yl)methyl](methyl){[1-(morpholin-4-yl)cyclohexyl]methyl}amine
• 别名: 1-(2-ethylpyrimidin-4-yl)-N-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3090844
• LogD (pH = 7.4): 1.5109727
• Log P: 2.504718
• 摩尔折射率: 97.9915 cm^3
• 极化性: 38.373173 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 1.75
• LOG S: -2.11
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6