4-{1-[2-(phenylamino)pyrimidine-5-carbonyl]pyrrolidin-3-yl}benzoic acid

• ChemBase编号: 758641
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)CC(c2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N1CCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H20N4O3/c27-20(18-12-23-22(24-13-18)25-19-4-2-1-3-5-19)26-11-10-17(14-26)15-6-8-16(9-7-15)21(28)29/h1-9,12-13,17H,10-11,14H2,(H,28,29)(H,23,24,25)
• InChIKey: PRPATLFDMCVJSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(phenylamino)pyrimidine-5-carbonyl]pyrrolidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[2-(phenylamino)pyrimidine-5-carbonyl]pyrrolidin-3-yl}benzoic acid
• 别名: 4-{1-[(2-anilino-5-pyrimidinyl)carbonyl]-3-pyrrolidinyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0674005
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.583565
• LogD (pH = 7.4): -0.09063739
• Log P: 3.0285969
• 摩尔折射率: 109.3901 cm^3
• 极化性: 40.67067 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.61
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5