[(2-ethylpyrimidin-5-yl)methyl][(4-methoxyphenyl)methyl](pyridin-2-ylmethyl)amine

• ChemBase编号: 823705
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: N(Cc1cnc(nc1)CC)(Cc1ncccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(Cc1ccccn1)Cc1cnc(nc1)CC
• InChI: InChI=1S/C21H24N4O/c1-3-21-23-12-18(13-24-21)15-25(16-19-6-4-5-11-22-19)14-17-7-9-20(26-2)10-8-17/h4-13H,3,14-16H2,1-2H3
• InChIKey: LGSMRKYSOOSTGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethylpyrimidin-5-yl)methyl][(4-methoxyphenyl)methyl](pyridin-2-ylmethyl)amine
• IUPAC传统名: [(2-ethylpyrimidin-5-yl)methyl][(4-methoxyphenyl)methyl](pyridin-2-ylmethyl)amine
• 别名: 1-(2-ethylpyrimidin-5-yl)-N-(4-methoxybenzyl)-N-(pyridin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5998368
• LogD (pH = 7.4): 3.2941463
• Log P: 3.3166146
• 摩尔折射率: 103.5256 cm^3
• 极化性: 40.009106 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -1.44
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 8