N-(2,3-dimethylquinoxalin-6-yl)-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 442632
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)Nc1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(N1CCCN(CC1)c1ncccn1)Nc1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C20H23N7O/c1-14-15(2)24-18-13-16(5-6-17(18)23-14)25-20(28)27-10-4-9-26(11-12-27)19-21-7-3-8-22-19/h3,5-8,13H,4,9-12H2,1-2H3,(H,25,28)
• InChIKey: PVTBRGIMHSPVOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylquinoxalin-6-yl)-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(2,3-dimethylquinoxalin-6-yl)-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide
• 别名: N-(2,3-dimethylquinoxalin-6-yl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.117958
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4643999
• LogD (pH = 7.4): 1.4667796
• Log P: 1.4668108
• 摩尔折射率: 107.9908 cm^3
• 极化性: 41.175663 Å^3
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.42
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 2