6-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one

• ChemBase编号: 825497
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n12c(nc(cc1N1CCc3c(=O)[nH][nH]c3CC1)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N1CCc2c(CC1)[nH][nH]c2=O)C(C)C
• InChI: InChI=1S/C17H22N6O/c1-10(2)14-9-16(23-15(18-14)8-11(3)21-23)22-6-4-12-13(5-7-22)19-20-17(12)24/h8-10H,4-7H2,1-3H3,(H2,19,20,24)
• InChIKey: DZMSGNCYZLRSCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• IUPAC传统名: 6-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}-1H,2H,4H,5H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• 别名: 6-(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.677809
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2050883
• LogD (pH = 7.4): 1.2052501
• Log P: 1.2054577
• 摩尔折射率: 114.0739 cm^3
• 极化性: 34.28384 Å^3
• 极化表面积: 74.56 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: 3
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.64
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 2