4-({1-[1-(pyrimidin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)-1,4-diazepan-2-one

• ChemBase编号: 709950
• 分子式: C17H24N8O
• 平均质量: 356.42546
• 单一同位素质量: 356.20730743
• SMILES: n1n(cc(n1)CN1CC(=O)NCCC1)C1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C1NCCCN(C1)Cc1nnn(c1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H24N8O/c26-16-13-23(8-2-7-18-16)11-14-12-25(22-21-14)15-3-9-24(10-4-15)17-19-5-1-6-20-17/h1,5-6,12,15H,2-4,7-11,13H2,(H,18,26)
• InChIKey: DQMUJBARQDDBJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[1-(pyrimidin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-({1-[1-(pyrimidin-2-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)-1,4-diazepan-2-one
• 别名: 4-{[1-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 13.840269
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6997219
• LogD (pH = 7.4): -0.50370234
• Log P: -0.50054777
• 摩尔折射率: 109.5987 cm^3
• 极化性: 36.69805 Å^3
• 极化表面积: 92.07 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: 1
• Log P: -0.8
• LOG S: -2.43
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 4