{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}(methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 783179
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(n(ccn1)C)CN(Cc1cnc(nc1)CCOC)C
• Canonical SMILES: COCCc1ncc(cn1)CN(Cc1nccn1C)C
• InChI: InChI=1S/C14H21N5O/c1-18(11-14-15-5-6-19(14)2)10-12-8-16-13(17-9-12)4-7-20-3/h5-6,8-9H,4,7,10-11H2,1-3H3
• InChIKey: JJHLUGCBPZSQSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}(methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: {[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}(methyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: 1-[2-(2-methoxyethyl)pyrimidin-5-yl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.37113518
• LogD (pH = 7.4): 0.38986543
• Log P: 0.4198015
• 摩尔折射率: 78.8333 cm^3
• 极化性: 29.895449 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: -0.32
• LOG S: -1.24
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7