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

• ChemBase编号: 317261
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c12c(=O)[nH]c(nc1CCN(Cc1nn3c(c1)CNCC3)CC2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H22N6O/c1-11-18-15-3-6-21(5-2-14(15)16(23)19-11)10-12-8-13-9-17-4-7-22(13)20-12/h8,17H,2-7,9-10H2,1H3,(H,18,19,23)
• InChIKey: VXOHLLXSZZQFRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-methyl-7-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-methyl-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-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: 9.24917
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.855106
• LogD (pH = 7.4): -1.8018056
• Log P: -1.3239826
• 摩尔折射率: 100.0805 cm^3
• 极化性: 33.560276 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: -0.95
• LOG S: -1.99
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 2