2-ethoxy-5-(2-{[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}pyrimidin-4-yl)benzoic acid

• ChemBase编号: 507002
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(cc(c2nc(ncc2)NCc2cn(nc2)CC)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCc1cnn(c1)CC
• InChI: InChI=1S/C19H21N5O3/c1-3-24-12-13(11-22-24)10-21-19-20-8-7-16(23-19)14-5-6-17(27-4-2)15(9-14)18(25)26/h5-9,11-12H,3-4,10H2,1-2H3,(H,25,26)(H,20,21,23)
• InChIKey: UCYVLVWWKAOACA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-(2-{[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}pyrimidin-4-yl)benzoic acid
• IUPAC传统名: 2-ethoxy-5-(2-{[(1-ethylpyrazol-4-yl)methyl]amino}pyrimidin-4-yl)benzoic acid
• 别名: 2-ethoxy-5-(2-{[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}pyrimidin-4-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.379737
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7024531
• LogD (pH = 7.4): -0.73913807
• Log P: 1.7866969
• 摩尔折射率: 114.3589 cm^3
• 极化性: 39.156197 Å^3
• 极化表面积: 102.16 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: 2
• Log P: 2.12
• LOG S: -3.69
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 8