[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 735465
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: c1(c(c(cc(n1)C)C)CNCc1cnc(nc1)c1cc2c(cc1)cccc2)OC
• Canonical SMILES: COc1nc(C)cc(c1CNCc1cnc(nc1)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C24H24N4O/c1-16-10-17(2)28-24(29-3)22(16)15-25-12-18-13-26-23(27-14-18)21-9-8-19-6-4-5-7-20(19)11-21/h4-11,13-14,25H,12,15H2,1-3H3
• InChIKey: SSSANHKGZCGBFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: [(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine
• 别名: 1-(2-methoxy-4,6-dimethylpyridin-3-yl)-N-{[2-(2-naphthyl)pyrimidin-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4302442
• LogD (pH = 7.4): 4.1110306
• Log P: 4.545857
• 摩尔折射率: 126.6967 cm^3
• 极化性: 46.3634 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: 3.76
• LOG S: -4.2
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6