5-{3-[2-(3-hydroxyphenyl)pyridin-4-yl]pyrrolidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 552227
• 分子式: C20H18N4O4
• 平均质量: 378.38132
• 单一同位素质量: 378.13280508
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CC(c2cc(c3cc(O)ccc3)ncc2)CC1
• Canonical SMILES: Oc1cccc(c1)c1nccc(c1)C1CCN(C1)C(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H18N4O4/c25-15-3-1-2-13(8-15)17-9-12(4-6-21-17)14-5-7-24(11-14)19(27)16-10-22-20(28)23-18(16)26/h1-4,6,8-10,14,25H,5,7,11H2,(H2,22,23,26,28)
• InChIKey: FUGIJMFLNJYKGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(3-hydroxyphenyl)pyridin-4-yl]pyrrolidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{3-[2-(3-hydroxyphenyl)pyridin-4-yl]pyrrolidine-1-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-({3-[2-(3-hydroxyphenyl)pyridin-4-yl]pyrrolidin-1-yl}carbonyl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.886415
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7643834
• LogD (pH = 7.4): 0.7745959
• Log P: 0.78877383
• 摩尔折射率: 100.355 cm^3
• 极化性: 39.491257 Å^3
• 极化表面积: 111.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.47
• LOG S: -1.78
• 极化表面积: 119.15 Å^2
• 可自由旋转的化学键: 3