[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 423290
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(n(ncc1)C)C(NCc1cnc(nc1)c1cc2c(cc1)cccc2)COC
• Canonical SMILES: COCC(c1ccnn1C)NCc1cnc(nc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H23N5O/c1-27-21(9-10-26-27)20(15-28-2)23-12-16-13-24-22(25-14-16)19-8-7-17-5-3-4-6-18(17)11-19/h3-11,13-14,20,23H,12,15H2,1-2H3
• InChIKey: XXTRHXANZHKZNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: [2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine
• 别名: 2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)-N-{[2-(2-naphthyl)pyrimidin-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3477249
• LogD (pH = 7.4): 2.6766813
• Log P: 2.8087971
• 摩尔折射率: 131.9388 cm^3
• 极化性: 44.116222 Å^3
• 极化表面积: 64.86 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: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.21
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 7