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

• ChemBase编号: 669771
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)N1CC(OCCC1)CN1CCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)CN1CCCC1)CSc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C17H26N4O3S/c1-13-9-15(22)19-17(18-13)25-12-16(23)21-7-4-8-24-14(11-21)10-20-5-2-3-6-20/h9,14H,2-8,10-12H2,1H3,(H,18,19,22)
• InChIKey: ILBDKTPDOATKFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.985862
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7896347
• LogD (pH = 7.4): -1.0877006
• Log P: -0.33704504
• 摩尔折射率: 100.1061 cm^3
• 极化性: 38.1036 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.01
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5