2-methyl-5-{2-oxo-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 349293
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)CC(=O)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-17-22-16-19(21(27)23-17)15-20(26)25-12-6-11-24(13-14-25)10-5-9-18-7-3-2-4-8-18/h2-4,7-8,16H,5-6,9-15H2,1H3,(H,22,23,27)
• InChIKey: QFJNYLVZMMWUQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{2-oxo-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-5-{2-oxo-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethyl}-3H-pyrimidin-4-one
• 别名: 2-methyl-5-{2-oxo-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.326885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9407512
• LogD (pH = 7.4): -0.21559867
• Log P: 0.70164746
• 摩尔折射率: 106.4729 cm^3
• 极化性: 40.846966 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.67
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6