4-[(5-methylfuran-2-yl)methyl]-3-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}piperazin-2-one

• ChemBase编号: 628202
• 分子式: C21H28N6O3
• 平均质量: 412.48542
• 单一同位素质量: 412.22228879
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: Cc1ccc(o1)CN1CCNC(=O)C1CC(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H28N6O3/c1-16-4-5-17(30-16)15-27-11-8-22-20(29)18(27)14-19(28)25-9-3-10-26(13-12-25)21-23-6-2-7-24-21/h2,4-7,18H,3,8-15H2,1H3,(H,22,29)
• InChIKey: OQBGUZXDIGTUAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methylfuran-2-yl)methyl]-3-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}piperazin-2-one
• IUPAC传统名: 4-[(5-methylfuran-2-yl)methyl]-3-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}piperazin-2-one
• 别名: 4-[(5-methyl-2-furyl)methyl]-3-{2-oxo-2-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]ethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.618625
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6653973
• LogD (pH = 7.4): -0.0019032265
• Log P: 0.018479407
• 摩尔折射率: 113.145 cm^3
• 极化性: 42.533268 Å^3
• 极化表面积: 94.81 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: 6
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.87
• 极化表面积: 94.81 Å^2
• 可自由旋转的化学键: 5