{[2-(methoxymethyl)pyrimidin-5-yl]methyl}[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 493685
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N(Cc1c(OC)cccc1)(Cc1cnc(nc1)COC)Cc1cnccc1
• Canonical SMILES: COCc1ncc(cn1)CN(Cc1ccccc1OC)Cc1cccnc1
• InChI: InChI=1S/C21H24N4O2/c1-26-16-21-23-11-18(12-24-21)14-25(13-17-6-5-9-22-10-17)15-19-7-3-4-8-20(19)27-2/h3-12H,13-16H2,1-2H3
• InChIKey: CNHMMSDPVQYAST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(methoxymethyl)pyrimidin-5-yl]methyl}[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: {[2-(methoxymethyl)pyrimidin-5-yl]methyl}[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• 别名: (2-methoxybenzyl){[2-(methoxymethyl)pyrimidin-5-yl]methyl}(pyridin-3-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3808131
• LogD (pH = 7.4): 2.2427285
• Log P: 2.2789645
• 摩尔折射率: 105.8743 cm^3
• 极化性: 40.76151 Å^3
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.16
• LOG S: -0.54
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 9