[(2-ethylpyrimidin-5-yl)methyl](methyl){[1-(morpholin-4-yl)cyclohexyl]methyl}amine

• ChemBase编号: 419796
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: C1(N2CCOCC2)(CN(Cc2cnc(nc2)CC)C)CCCCC1
• Canonical SMILES: CCc1ncc(cn1)CN(CC1(CCCCC1)N1CCOCC1)C
• InChI: InChI=1S/C19H32N4O/c1-3-18-20-13-17(14-21-18)15-22(2)16-19(7-5-4-6-8-19)23-9-11-24-12-10-23/h13-14H,3-12,15-16H2,1-2H3
• InChIKey: XQDFHKUQWZPUBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethylpyrimidin-5-yl)methyl](methyl){[1-(morpholin-4-yl)cyclohexyl]methyl}amine
• IUPAC传统名: [(2-ethylpyrimidin-5-yl)methyl](methyl){[1-(morpholin-4-yl)cyclohexyl]methyl}amine
• 别名: 1-(2-ethylpyrimidin-5-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): -0.835532
• LogD (pH = 7.4): 0.9728028
• Log P: 2.3456075
• 摩尔折射率: 98.5137 cm^3
• 极化性: 38.372604 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