2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-{4-[(2-aminopyridin-3-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 566402
• 分子式: C14H21N9O2
• 平均质量: 347.37564
• 单一同位素质量: 347.18182096
• SMILES: n1(c(nnn1)N)CC(=O)N1CC(CN(Cc2c(nccc2)N)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cn1nnnc1N)Cc1cccnc1N
• InChI: InChI=1S/C14H21N9O2/c15-13-10(2-1-3-17-13)6-21-4-5-22(8-11(24)7-21)12(25)9-23-14(16)18-19-20-23/h1-3,11,24H,4-9H2,(H2,15,17)(H2,16,18,20)
• InChIKey: YSPNZMUIAQAEDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-{4-[(2-aminopyridin-3-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-1-{4-[(2-aminopyridin-3-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}ethanone
• 别名: 1-[(2-aminopyridin-3-yl)methyl]-4-[(5-amino-1H-tetrazol-1-yl)acetyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.495871
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -3.597186
• LogD (pH = 7.4): -2.2949052
• Log P: -2.1844544
• 摩尔折射率: 104.8907 cm^3
• 极化性: 33.83706 Å^3
• 极化表面积: 152.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -2.41
• LOG S: -0.98
• 极化表面积: 152.31 Å^2
• 可自由旋转的化学键: 4