2-{1-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]pyrrolidin-3-yl}benzoic acid

• ChemBase编号: 345539
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1C(=O)O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H21N3O4/c1-11-16(18(24)21-12(2)20-11)9-17(23)22-8-7-13(10-22)14-5-3-4-6-15(14)19(25)26/h3-6,13H,7-10H2,1-2H3,(H,25,26)(H,20,21,24)
• InChIKey: BFUGKSVLFQFSPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]pyrrolidin-3-yl}benzoic acid
• IUPAC传统名: 2-{1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]pyrrolidin-3-yl}benzoic acid
• 别名: 2-{1-[(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-3-pyrrolidinyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8788383
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2111686
• LogD (pH = 7.4): -2.814994
• Log P: 0.41543284
• 摩尔折射率: 96.7717 cm^3
• 极化性: 36.237724 Å^3
• 极化表面积: 99.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.17
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 4