{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}[(2-methylpyrimidin-5-yl)methyl]amine

• ChemBase编号: 577285
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(Oc2c(OC)cccc2)c(CNCc2cnc(nc2)C)cccn1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNCc1cnc(nc1)C
• InChI: InChI=1S/C19H20N4O2/c1-14-22-11-15(12-23-14)10-20-13-16-6-5-9-21-19(16)25-18-8-4-3-7-17(18)24-2/h3-9,11-12,20H,10,13H2,1-2H3
• InChIKey: VXEAYPPMHOTXLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28339484
• LogD (pH = 7.4): 1.981299
• Log P: 2.4566045
• 摩尔折射率: 96.0679 cm^3
• 极化性: 37.05116 Å^3
• 极化表面积: 69.16 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: 6
• 质子供体: 1
• Log P: 0.88
• LOG S: -3.54
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 6