N-methyl-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide

• ChemBase编号: 780131
• 分子式: C18H26N8O
• 平均质量: 370.45204
• 单一同位素质量: 370.22295749
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N(Cc1nc2c([nH]1)c(ccc2)C)C
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N(Cc1nc2c([nH]1)c(C)ccc2)C
• InChI: InChI=1S/C18H26N8O/c1-12(2)24(4)10-16-21-22-23-26(16)11-17(27)25(5)9-15-19-14-8-6-7-13(3)18(14)20-15/h6-8,12H,9-11H2,1-5H3,(H,19,20)
• InChIKey: GDLTZGBYYPJIOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-methyl-N-[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]acetamide
• 别名: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.853951
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.545647
• LogD (pH = 7.4): 0.7960423
• Log P: 0.85636985
• 摩尔折射率: 116.1632 cm^3
• 极化性: 40.37087 Å^3
• 极化表面积: 95.83 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: 7
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 6