1,5-dimethyl-4-({2-methyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}methyl)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 850766
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CCc2c(=O)[nH]c(nc2CC1)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C21H25N5O2/c1-14-18(21(28)26(24(14)3)16-7-5-4-6-8-16)13-25-11-9-17-19(10-12-25)22-15(2)23-20(17)27/h4-8H,9-13H2,1-3H3,(H,22,23,27)
• InChIKey: FIZGKCPHFSWCFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-({2-methyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}methyl)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-({2-methyl-4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}methyl)-2-phenylpyrazol-3-one
• 别名: 7-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-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: 9.395418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9418092
• LogD (pH = 7.4): -1.2984513
• Log P: -0.22235435
• 摩尔折射率: 110.2175 cm^3
• 极化性: 41.0765 Å^3
• 极化表面积: 68.25 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: 4
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.69
• 极化表面积: 75.92 Å^2
• 可自由旋转的化学键: 3