2-[5-(2-ethylpyrimidine-5-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-1,3-benzodiazole

• ChemBase编号: 561719
• 分子式: C21H21N7O
• 平均质量: 387.43774
• 单一同位素质量: 387.18075833
• SMILES: c1(c2nc3c([nH]2)cccc3)nn2c(c1)CN(C(=O)c1cnc(nc1)CC)CCC2
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H21N7O/c1-2-19-22-11-14(12-23-19)21(29)27-8-5-9-28-15(13-27)10-18(26-28)20-24-16-6-3-4-7-17(16)25-20/h3-4,6-7,10-12H,2,5,8-9,13H2,1H3,(H,24,25)
• InChIKey: MNOZDYFOJLOVPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2-ethylpyrimidine-5-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-[5-(2-ethylpyrimidine-5-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-1,3-benzodiazole
• 别名: 2-(1H-benzimidazol-2-yl)-5-[(2-ethylpyrimidin-5-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 10.216291
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0476239
• LogD (pH = 7.4): 2.0604615
• Log P: 2.0612042
• 摩尔折射率: 130.7754 cm^3
• 极化性: 42.611748 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.74
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3