4-benzyl-1-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3-ethyl-1,4-diazepan-5-one

• ChemBase编号: 343584
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C22H28N4O3/c1-4-18-14-25(21(28)12-19-15(2)23-16(3)24-22(19)29)11-10-20(27)26(18)13-17-8-6-5-7-9-17/h5-9,18H,4,10-14H2,1-3H3,(H,23,24,29)
• InChIKey: BMTMZKSBSGYKBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3-ethyl-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-ethyl-1,4-diazepan-5-one
• 别名: 4-benzyl-1-[(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3-ethyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 9.21718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7006326
• LogD (pH = 7.4): 0.69491416
• Log P: 0.7007268
• 摩尔折射率: 111.3939 cm^3
• 极化性: 42.454773 Å^3
• 极化表面积: 82.08 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: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.73
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 5