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

• ChemBase编号: 835527
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(cc(c2nc(N(Cc3cn(nc3)C)C)ncc2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C19H21N5O3/c1-4-27-17-6-5-14(9-15(17)18(25)26)16-7-8-20-19(22-16)23(2)11-13-10-21-24(3)12-13/h5-10,12H,4,11H2,1-3H3,(H,25,26)
• InChIKey: QIHUIRBUYXXZDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3307858
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9786982
• LogD (pH = 7.4): -0.4628549
• Log P: 2.125301
• 摩尔折射率: 113.8451 cm^3
• 极化性: 39.156006 Å^3
• 极化表面积: 93.37 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: 1
• Log P: 2.59
• LOG S: -4.09
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 7