2-methyl-7-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 624502
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n12c(nc(cc1N1CCc3c(=O)[nH]c(nc3CC1)C)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)c1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C19H24N6O/c1-11(2)16-10-18(25-17(22-16)9-12(3)23-25)24-7-5-14-15(6-8-24)20-13(4)21-19(14)26/h9-11H,5-8H2,1-4H3,(H,20,21,26)
• InChIKey: ONPCVGNUOJZOFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2-methyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.231219
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5027522
• LogD (pH = 7.4): 1.4975693
• Log P: 1.5032032
• 摩尔折射率: 111.782 cm^3
• 极化性: 37.54972 Å^3
• 极化表面积: 74.89 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: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.6
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2