2-[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-yl]benzoic acid

• ChemBase编号: 600588
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(N2CC(c3c(C(=O)O)cccc3)CC2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C17H19N3O2/c1-11-9-12(2)19-17(18-11)20-8-7-13(10-20)14-5-3-4-6-15(14)16(21)22/h3-6,9,13H,7-8,10H2,1-2H3,(H,21,22)
• InChIKey: VVSXEOMUMLWXEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-yl]benzoic acid
• IUPAC传统名: 2-[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-yl]benzoic acid
• 别名: 2-[1-(4,6-dimethyl-2-pyrimidinyl)-3-pyrrolidinyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9898627
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0953329
• LogD (pH = 7.4): -0.463102
• Log P: 1.3860826
• 摩尔折射率: 85.6437 cm^3
• 极化性: 31.68772 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.53
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3