methyl(pyrazin-2-ylmethyl){[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine

• ChemBase编号: 422121
• 分子式: C14H15N7
• 平均质量: 281.3158
• 单一同位素质量: 281.13889352
• SMILES: c1(nn[nH]n1)c1ccc(CN(Cc2nccnc2)C)cc1
• Canonical SMILES: CN(Cc1cnccn1)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C14H15N7/c1-21(10-13-8-15-6-7-16-13)9-11-2-4-12(5-3-11)14-17-19-20-18-14/h2-8H,9-10H2,1H3,(H,17,18,19,20)
• InChIKey: GTZYOKZQLYRAEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(pyrazin-2-ylmethyl){[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• IUPAC传统名: methyl(pyrazin-2-ylmethyl){[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• 别名: N-methyl-1-pyrazin-2-yl-N-[4-(2H-tetrazol-5-yl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 7.4753795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.34114084
• LogD (pH = 7.4): 1.017548
• Log P: 1.0986954
• 摩尔折射率: 91.7395 cm^3
• 极化性: 30.502476 Å^3
• 极化表面积: 83.48 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: 6
• 质子供体: 1
• Log P: 0.78
• LOG S: -0.91
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 5