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

• ChemBase编号: 534033
• 分子式: C16H19N7
• 平均质量: 309.36896
• 单一同位素质量: 309.17019364
• SMILES: c1(nn[nH]n1)c1ccc(CN(C(Cc2nccnc2)C)C)cc1
• Canonical SMILES: CN(C(Cc1cnccn1)C)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C16H19N7/c1-12(9-15-10-17-7-8-18-15)23(2)11-13-3-5-14(6-4-13)16-19-21-22-20-16/h3-8,10,12H,9,11H2,1-2H3,(H,19,20,21,22)
• InChIKey: GHGYODGBNYPFAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.408619
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1472567
• LogD (pH = 7.4): 0.33649752
• Log P: 0.52353114
• 摩尔折射率: 100.8577 cm^3
• 极化性: 34.111855 Å^3
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.61
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 6