6-methyl-2-({2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}sulfanyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 706358
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)CSc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H21N5O3S/c1-12-8-14(22)19-16(18-12)25-11-15(23)20-5-3-7-24-13(9-20)10-21-6-2-4-17-21/h2,4,6,8,13H,3,5,7,9-11H2,1H3,(H,18,19,22)
• InChIKey: QLAKMNZTWCJZDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.004405023
• LogD (pH = 7.4): -0.013858709
• Log P: 0.0047756205
• 摩尔折射率: 107.5384 cm^3
• 极化性: 36.37661 Å^3
• 极化表面积: 88.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.703115

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.48
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 5