5-(2-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid

• ChemBase编号: 333334
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(cc(c2nc(ncc2)NCCc2c([nH]nc2C)C)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H23N5O3/c1-4-28-18-6-5-14(11-16(18)19(26)27)17-8-10-22-20(23-17)21-9-7-15-12(2)24-25-13(15)3/h5-6,8,10-11H,4,7,9H2,1-3H3,(H,24,25)(H,26,27)(H,21,22,23)
• InChIKey: NLRDTLHJUDDUBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid
• IUPAC传统名: 5-(2-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid
• 别名: 5-(2-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.6361074
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.83949846
• LogD (pH = 7.4): -0.59901994
• Log P: 1.8064557
• 摩尔折射率: 108.8905 cm^3
• 极化性: 40.8441 Å^3
• 极化表面积: 113.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 3.08
• LOG S: -4.61
• 极化表面积: 113.02 Å^2
• 可自由旋转的化学键: 8