1-{2-oxo-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 772820
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CC(=O)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C20H26N4O3/c25-18-9-13-24(20(27)21-18)16-19(26)23-12-5-11-22(14-15-23)10-4-8-17-6-2-1-3-7-17/h1-3,6-7,9,13H,4-5,8,10-12,14-16H2,(H,21,25,27)
• InChIKey: PFUOLWAGIBFGAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-oxo-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{2-oxo-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.773544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0667105
• LogD (pH = 7.4): -0.3273483
• Log P: 0.64936644
• 摩尔折射率: 103.4503 cm^3
• 极化性: 39.499302 Å^3
• 极化表面积: 72.96 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: 1.41
• LOG S: -3.1
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 6