4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-N-{[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}benzamide

• ChemBase编号: 621702
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: n12c(NC(=O)c3ccc(CN4CCC(=O)NCC4C)cc3)ccnc1ncn2
• Canonical SMILES: O=C1CCN(C(CN1)C)Cc1ccc(cc1)C(=O)Nc1ccnc2n1ncn2
• InChI: InChI=1S/C19H21N7O2/c1-13-10-21-17(27)7-9-25(13)11-14-2-4-15(5-3-14)18(28)24-16-6-8-20-19-22-12-23-26(16)19/h2-6,8,12-13H,7,9-11H2,1H3,(H,21,27)(H,24,28)
• InChIKey: PSDKPHPNMJUIMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-N-{[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}benzamide
• IUPAC传统名: 4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-N-{[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}benzamide
• 别名: 4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-N-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylbenzamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.95
• 极化表面积: 104.52 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.977625
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0349913
• LogD (pH = 7.4): -0.26535374
• Log P: 0.71190476
• 摩尔折射率: 116.8871 cm^3
• 极化性: 39.05238 Å^3
• 极化表面积: 104.52 Å^2
• 可自由旋转的化学键: 4