{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 328117
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: n1(c(c(cn1)C(NCc1cnc(nc1)c1ccc(cc1)OC)C)C)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CNC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C24H25N5O/c1-17(23-16-28-29(18(23)2)21-7-5-4-6-8-21)25-13-19-14-26-24(27-15-19)20-9-11-22(30-3)12-10-20/h4-12,14-17,25H,13H2,1-3H3
• InChIKey: YVWKDHZDRFKSBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amine
• 别名: N-{[2-(4-methoxyphenyl)-5-pyrimidinyl]methyl}-1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5899653
• LogD (pH = 7.4): 3.337399
• Log P: 4.0131664
• 摩尔折射率: 130.3874 cm^3
• 极化性: 46.856728 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: 6
• 质子供体: 1
• Log P: 2.94
• LOG S: -5.47
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6