7-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 347746
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c12c(=O)[nH]cnc1CCN(Cc1nn3c(c1)CNCCC3)CC2
• Canonical SMILES: O=c1[nH]cnc2c1CCN(CC2)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H22N6O/c23-16-14-2-6-21(7-3-15(14)18-11-19-16)10-12-8-13-9-17-4-1-5-22(13)20-12/h8,11,17H,1-7,9-10H2,(H,18,19,23)
• InChIKey: SSKLMCUTAUIUEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.452308
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.9340544
• LogD (pH = 7.4): -2.6937711
• Log P: -1.4071274
• 摩尔折射率: 100.4554 cm^3
• 极化性: 33.560333 Å^3
• 极化表面积: 74.55 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: 2
• Log P: -1.17
• LOG S: -1.8
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 2