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

• ChemBase编号: 350004
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(nn[nH]n1)c1ccc(CN(Cc2ncccc2)CC(C)C)cc1
• Canonical SMILES: CC(CN(Cc1ccccn1)Cc1ccc(cc1)c1n[nH]nn1)C
• InChI: InChI=1S/C18H22N6/c1-14(2)11-24(13-17-5-3-4-10-19-17)12-15-6-8-16(9-7-15)18-20-22-23-21-18/h3-10,14H,11-13H2,1-2H3,(H,20,21,22,23)
• InChIKey: QEVQZCQGPAWEAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.655017
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4839746
• LogD (pH = 7.4): 3.0990145
• Log P: 3.0684936
• 摩尔折射率: 107.6406 cm^3
• 极化性: 36.93505 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -1.98
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7