[2-(dimethylamino)ethyl](ethyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 601893
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: c1(ncc(cn1)CN(CCN(C)C)CC)c1cc(ccc1)C
• Canonical SMILES: CCN(Cc1cnc(nc1)c1cccc(c1)C)CCN(C)C
• InChI: InChI=1S/C18H26N4/c1-5-22(10-9-21(3)4)14-16-12-19-18(20-13-16)17-8-6-7-15(2)11-17/h6-8,11-13H,5,9-10,14H2,1-4H3
• InChIKey: QNPLBISDSCKIQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(dimethylamino)ethyl](ethyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [2-(dimethylamino)ethyl](ethyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine
• 别名: N-ethyl-N',N'-dimethyl-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.21743825
• LogD (pH = 7.4): 1.4246553
• Log P: 3.1805017
• 摩尔折射率: 104.485 cm^3
• 极化性: 36.585423 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.02
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7