3-[2-(1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-N-methylpyridin-2-amine

• ChemBase编号: 751879
• 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)c1c(nccc1)NC)CCC2
• Canonical SMILES: CNc1ncccc1C(=O)N1CCCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H21N7O/c1-22-19-15(6-4-9-23-19)21(29)27-10-5-11-28-14(13-27)12-18(26-28)20-24-16-7-2-3-8-17(16)25-20/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,22,23)(H,24,25)
• InChIKey: LUNXNQPDTDHJSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-N-methylpyridin-2-amine
• IUPAC传统名: 3-[2-(1H-1,3-benzodiazol-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-N-methylpyridin-2-amine
• 别名: 3-{[2-(1H-benzimidazol-2-yl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]carbonyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• Acid pKa: 10.216297
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1986647
• LogD (pH = 7.4): 2.4241047
• Log P: 2.4284494
• 摩尔折射率: 133.2102 cm^3
• 极化性: 42.87787 Å^3
• 极化表面积: 91.73 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: 4
• 质子供体: 2
• Log P: 2.49
• LOG S: -4.15
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 3