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

• ChemBase编号: 638194
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1(c(cc(n1)C)CNc1nc(c2cc(C(=O)O)c(cc2)OCC)ccn1)C
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCc1cc(nn1C)C
• InChI: InChI=1S/C19H21N5O3/c1-4-27-17-6-5-13(10-15(17)18(25)26)16-7-8-20-19(22-16)21-11-14-9-12(2)23-24(14)3/h5-10H,4,11H2,1-3H3,(H,25,26)(H,20,21,22)
• InChIKey: NYVNOYCMNTVNCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4504292
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.3960473
• LogD (pH = 7.4): -1.0447847
• Log P: 1.462833
• 摩尔折射率: 114.0793 cm^3
• 极化性: 39.077644 Å^3
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.63
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 7