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

• ChemBase编号: 744924
• 分子式: C15H21N7O2
• 平均质量: 331.37294
• 单一同位素质量: 331.17567295
• SMILES: N1(C(=O)Cn2cnnc2)CC(CN(Cc2c(nccc2)N)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cn1cnnc1)Cc1cccnc1N
• InChI: InChI=1S/C15H21N7O2/c16-15-12(2-1-3-17-15)6-20-4-5-22(8-13(23)7-20)14(24)9-21-10-18-19-11-21/h1-3,10-11,13,23H,4-9H2,(H2,16,17)
• InChIKey: RJLKEFWKJYEECR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.496572
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.6874604
• LogD (pH = 7.4): -2.3849437
• Log P: -2.27449
• 摩尔折射率: 91.3081 cm^3
• 极化性: 33.5111 Å^3
• 极化表面积: 113.4 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: 6
• 质子供体: 2
• Log P: -1.97
• LOG S: -1.24
• 极化表面积: 113.4 Å^2
• 可自由旋转的化学键: 4