4-[(4-{6-oxo-4-[2-(1H-pyrazol-1-yl)ethyl]-1,6-dihydropyrimidin-2-yl}phenyl)methyl]-1,4-diazepan-2-one

• ChemBase编号: 792877
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1([nH]c(=O)cc(n1)CCn1nccc1)c1ccc(CN2CC(=O)NCCC2)cc1
• Canonical SMILES: O=C1NCCCN(C1)Cc1ccc(cc1)c1nc(CCn2cccn2)cc(=O)[nH]1
• InChI: InChI=1S/C21H24N6O2/c28-19-13-18(7-12-27-11-2-9-23-27)24-21(25-19)17-5-3-16(4-6-17)14-26-10-1-8-22-20(29)15-26/h2-6,9,11,13H,1,7-8,10,12,14-15H2,(H,22,29)(H,24,25,28)
• InChIKey: NQYFPGIQWTYNSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-{6-oxo-4-[2-(1H-pyrazol-1-yl)ethyl]-1,6-dihydropyrimidin-2-yl}phenyl)methyl]-1,4-diazepan-2-one
• IUPAC传统名: 4-[(4-{4-oxo-6-[2-(pyrazol-1-yl)ethyl]-3H-pyrimidin-2-yl}phenyl)methyl]-1,4-diazepan-2-one
• 别名: 4-(4-{6-oxo-4-[2-(1H-pyrazol-1-yl)ethyl]-1,6-dihydropyrimidin-2-yl}benzyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 9.076298
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4421506
• LogD (pH = 7.4): 0.005450054
• Log P: 0.116997205
• 摩尔折射率: 123.1911 cm^3
• 极化性: 41.712112 Å^3
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.62
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6