3-{[1-(5-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase编号: 848131
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(N2CC(Cc3cc(C(=O)O)ccc3)CC2)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1N1CCC(C1)Cc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C19H23N3O2/c1-3-16-11-20-13(2)21-18(16)22-8-7-15(12-22)9-14-5-4-6-17(10-14)19(23)24/h4-6,10-11,15H,3,7-9,12H2,1-2H3,(H,23,24)
• InChIKey: XLGCYWSTQIETKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(5-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC传统名: 3-{[1-(5-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl}benzoic acid
• 别名: 3-{[1-(5-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.06487
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3652346
• LogD (pH = 7.4): 1.2384014
• Log P: 2.4245892
• 摩尔折射率: 95.6958 cm^3
• 极化性: 35.364723 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.65
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5