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

• ChemBase编号: 792532
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(ncc(CN2CC(Cc3ccc(C(=O)O)cc3)CC2)cn1)N1CCCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)CC1CCN(C1)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C21H26N4O2/c26-20(27)19-5-3-16(4-6-19)11-17-7-10-24(14-17)15-18-12-22-21(23-13-18)25-8-1-2-9-25/h3-6,12-13,17H,1-2,7-11,14-15H2,(H,26,27)
• InChIKey: JFGKESCSAQSYQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0515227
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4550121
• LogD (pH = 7.4): 0.44919062
• Log P: 0.46307448
• 摩尔折射率: 107.1454 cm^3
• 极化性: 39.99983 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.6
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6