5-{2-oxo-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 640914
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: O=c1[nH]cc(c(=O)[nH]1)CC(=O)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C20H26N4O3/c25-18(14-17-15-21-20(27)22-19(17)26)24-11-5-10-23(12-13-24)9-4-8-16-6-2-1-3-7-16/h1-3,6-7,15H,4-5,8-14H2,(H2,21,22,26,27)
• InChIKey: BYGVCDHLZFTXGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-oxo-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-oxo-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{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: 9.709208
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2900274
• LogD (pH = 7.4): -0.56290376
• Log P: 0.44009128
• 摩尔折射率: 103.0925 cm^3
• 极化性: 39.499302 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 2.16
• LOG S: -3.75
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 6