1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-4-[2-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-6-ol

• ChemBase编号: 360771
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: C(=O)(N1CC(CN(Cc2n(cnn2)C)CC1)O)c1c(nccc1)NC
• Canonical SMILES: CNc1ncccc1C(=O)N1CCN(CC(C1)O)Cc1nncn1C
• InChI: InChI=1S/C16H23N7O2/c1-17-15-13(4-3-5-18-15)16(25)23-7-6-22(8-12(24)9-23)10-14-20-19-11-21(14)2/h3-5,11-12,24H,6-10H2,1-2H3,(H,17,18)
• InChIKey: XDSJYWSEXXSZLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-4-[2-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-[2-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-6-ol
• 别名: 1-{[2-(methylamino)pyridin-3-yl]carbonyl}-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.495869
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4717221
• LogD (pH = 7.4): -1.0770334
• Log P: -1.07002
• 摩尔折射率: 97.3001 cm^3
• 极化性: 35.06027 Å^3
• 极化表面积: 99.41 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: -0.3
• LOG S: -2.77
• 极化表面积: 99.41 Å^2
• 可自由旋转的化学键: 4