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

• ChemBase编号: 476312
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(Oc2c(C)cccc2)c(CNCc2cnc(nc2)CC)cccn1
• Canonical SMILES: CCc1ncc(cn1)CNCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C20H22N4O/c1-3-19-23-12-16(13-24-19)11-21-14-17-8-6-10-22-20(17)25-18-9-5-4-7-15(18)2/h4-10,12-13,21H,3,11,14H2,1-2H3
• InChIKey: XMBHAVDQRRNIRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6292378
• LogD (pH = 7.4): 3.3268595
• Log P: 3.8014653
• 摩尔折射率: 99.2728 cm^3
• 极化性: 38.150864 Å^3
• 极化表面积: 59.93 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: 1
• Log P: 2.34
• LOG S: -4.22
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6