methyl[(3-methylpyrazin-2-yl)methyl][(3-phenyl-1H-pyrazol-5-yl)methyl]amine

• ChemBase编号: 558854
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: n1c(cc([nH]1)CN(Cc1nccnc1C)C)c1ccccc1
• Canonical SMILES: CN(Cc1[nH]nc(c1)c1ccccc1)Cc1nccnc1C
• InChI: InChI=1S/C17H19N5/c1-13-17(19-9-8-18-13)12-22(2)11-15-10-16(21-20-15)14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,20,21)
• InChIKey: WTRPBHCBJUXDLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.124881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0791577
• LogD (pH = 7.4): 1.6581144
• Log P: 1.6738737
• 摩尔折射率: 87.2979 cm^3
• 极化性: 34.739613 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -1.89
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5