[2-(4,6-dimethylpyrimidin-2-yl)ethyl]({[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 419939
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(c(c[nH]n1)CNCCc1nc(cc(n1)C)C)c1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CNCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C23H25N5O/c1-15-10-16(2)27-22(26-15)8-9-24-13-20-14-25-28-23(20)19-5-4-18-12-21(29-3)7-6-17(18)11-19/h4-7,10-12,14,24H,8-9,13H2,1-3H3,(H,25,28)
• InChIKey: RLRPMAWYBIXCAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4,6-dimethylpyrimidin-2-yl)ethyl]({[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [2-(4,6-dimethylpyrimidin-2-yl)ethyl]({[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl})amine
• 别名: 2-(4,6-dimethyl-2-pyrimidinyl)-N-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 14.462277
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3011913
• LogD (pH = 7.4): 1.6954881
• Log P: 3.5112007
• 摩尔折射率: 115.341 cm^3
• 极化性: 46.488403 Å^3
• 极化表面积: 75.72 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: 2
• Log P: 3.14
• LOG S: -4.57
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 6