2-ethoxy-5-[2-({1-oxaspiro[4.4]nonan-3-yl}amino)pyrimidin-4-yl]benzoic acid

• ChemBase编号: 375244
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(cc(c2nc(ncc2)NC2CC3(OC2)CCCC3)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C21H25N3O4/c1-2-27-18-6-5-14(11-16(18)19(25)26)17-7-10-22-20(24-17)23-15-12-21(28-13-15)8-3-4-9-21/h5-7,10-11,15H,2-4,8-9,12-13H2,1H3,(H,25,26)(H,22,23,24)
• InChIKey: SMJQVCAQWOENTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-[2-({1-oxaspiro[4.4]nonan-3-yl}amino)pyrimidin-4-yl]benzoic acid
• IUPAC传统名: 2-ethoxy-5-(2-{1-oxaspiro[4.4]nonan-3-ylamino}pyrimidin-4-yl)benzoic acid
• 别名: 2-ethoxy-5-[2-(1-oxaspiro[4.4]non-3-ylamino)pyrimidin-4-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3687055
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.3729198
• LogD (pH = 7.4): -0.06874084
• Log P: 2.4636393
• 摩尔折射率: 106.0072 cm^3
• 极化性: 41.27978 Å^3
• 极化表面积: 93.57 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: 6
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.69
• 极化表面积: 93.57 Å^2
• 可自由旋转的化学键: 6