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

• ChemBase编号: 394411
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(Oc2c(C)cccc2)c(CNCc2cnc(nc2)C)cccn1
• Canonical SMILES: Cc1ncc(cn1)CNCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C19H20N4O/c1-14-6-3-4-8-18(14)24-19-17(7-5-9-21-19)13-20-10-16-11-22-15(2)23-12-16/h3-9,11-12,20H,10,13H2,1-2H3
• InChIKey: OGHWQZCZRDBXNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9774129
• LogD (pH = 7.4): 2.6758509
• Log P: 3.1524954
• 摩尔折射率: 94.6459 cm^3
• 极化性: 36.30683 Å^3
• 极化表面积: 59.93 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: 1
• Log P: 1.81
• LOG S: -3.83
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6