6-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]pyrimidin-4-amine

• ChemBase编号: 763070
• 分子式: C19H20N8O
• 平均质量: 376.4151
• 单一同位素质量: 376.1760073
• SMILES: c1(c2nc3c([nH]2)ccc(c3)OC)nn2c(c1)CN(c1cc(ncn1)N)CCC2
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)c1nn2c(c1)CN(CCC2)c1ncnc(c1)N
• InChI: InChI=1S/C19H20N8O/c1-28-13-3-4-14-15(8-13)24-19(23-14)16-7-12-10-26(5-2-6-27(12)25-16)18-9-17(20)21-11-22-18/h3-4,7-9,11H,2,5-6,10H2,1H3,(H,23,24)(H2,20,21,22)
• InChIKey: CBRIPFRXPFKJDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]pyrimidin-4-amine
• IUPAC传统名: 6-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]pyrimidin-4-amine
• 别名: 6-[2-(5-methoxy-1H-benzimidazol-2-yl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 10.545736
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.47613403
• LogD (pH = 7.4): 1.8202258
• Log P: 2.017745
• 摩尔折射率: 128.8715 cm^3
• 极化性: 40.873978 Å^3
• 极化表面积: 110.77 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: 2
• Log P: 2.87
• LOG S: -4.4
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 3