methyl({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})[(5-phenyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 454455
• 分子式: C23H23N5
• 平均质量: 369.46222
• 单一同位素质量: 369.19534576
• SMILES: c1(c([nH]nc1)c1ccccc1)CN(Cc1cnc(nc1)c1cc(ccc1)C)C
• Canonical SMILES: CN(Cc1cn[nH]c1c1ccccc1)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C23H23N5/c1-17-7-6-10-20(11-17)23-24-12-18(13-25-23)15-28(2)16-21-14-26-27-22(21)19-8-4-3-5-9-19/h3-14H,15-16H2,1-2H3,(H,26,27)
• InChIKey: SLDNHEFGUWHLPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})[(5-phenyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: methyl({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})[(3-phenyl-2H-pyrazol-4-yl)methyl]amine
• 别名: N-methyl-1-[2-(3-methylphenyl)pyrimidin-5-yl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.487254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.514718
• LogD (pH = 7.4): 4.1030946
• Log P: 4.395413
• 摩尔折射率: 125.031 cm^3
• 极化性: 45.08492 Å^3

Provided by Chembridge

• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.78
• LOG S: -4.12