{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}({[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl})amine

• ChemBase编号: 582591
• 分子式: C23H23N5
• 平均质量: 369.46222
• 单一同位素质量: 369.19534576
• SMILES: c1(ncc(cn1)CNCc1c(Cn2nccc2)cccc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C23H23N5/c1-18-6-4-9-20(12-18)23-25-14-19(15-26-23)13-24-16-21-7-2-3-8-22(21)17-28-11-5-10-27-28/h2-12,14-15,24H,13,16-17H2,1H3
• InChIKey: FAMRWURPWAWNMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}({[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl})amine
• IUPAC传统名: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}({[2-(pyrazol-1-ylmethyl)phenyl]methyl})amine
• 别名: 1-[2-(3-methylphenyl)pyrimidin-5-yl]-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4470103
• LogD (pH = 7.4): 3.1821084
• Log P: 4.216303
• 摩尔折射率: 134.5512 cm^3
• 极化性: 43.591755 Å^3
• 极化表面积: 55.63 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.14
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7