5-[2-(cyclopropylmethyl)pyrimidin-4-yl]-2-ethoxybenzoic acid

• ChemBase编号: 344329
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: c1(cc(c2nc(ncc2)CC2CC2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)CC1CC1
• InChI: InChI=1S/C17H18N2O3/c1-2-22-15-6-5-12(10-13(15)17(20)21)14-7-8-18-16(19-14)9-11-3-4-11/h5-8,10-11H,2-4,9H2,1H3,(H,20,21)
• InChIKey: JSPCECXFJLFCNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(cyclopropylmethyl)pyrimidin-4-yl]-2-ethoxybenzoic acid
• IUPAC传统名: 5-[2-(cyclopropylmethyl)pyrimidin-4-yl]-2-ethoxybenzoic acid
• 别名: 5-[2-(cyclopropylmethyl)pyrimidin-4-yl]-2-ethoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.686994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3252784
• LogD (pH = 7.4): -0.15393746
• Log P: 2.873822
• 摩尔折射率: 82.5532 cm^3
• 极化性: 32.72841 Å^3
• 极化表面积: 72.31 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: 2.65
• LOG S: -3.64
• 极化表面积: 72.31 Å^2
• 可自由旋转的化学键: 6