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

• ChemBase编号: 423244
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(cc(c2nc(ncc2)NCCn2nccc2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCCn1cccn1
• InChI: InChI=1S/C18H19N5O3/c1-2-26-16-5-4-13(12-14(16)17(24)25)15-6-8-19-18(22-15)20-9-11-23-10-3-7-21-23/h3-8,10,12H,2,9,11H2,1H3,(H,24,25)(H,19,20,22)
• InChIKey: JNHFGGQDNTYGPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3945165
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.4233932
• LogD (pH = 7.4): -1.0181466
• Log P: 1.491657
• 摩尔折射率: 109.0867 cm^3
• 极化性: 37.321438 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: 2.13
• LOG S: -3.6
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 8