2-ethoxy-5-(2-{[(5-methyl-1H-pyrazol-3-yl)methyl]amino}pyrimidin-4-yl)benzoic acid

• ChemBase编号: 458717
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(cc(c2nc(ncc2)NCc2n[nH]c(c2)C)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C18H19N5O3/c1-3-26-16-5-4-12(9-14(16)17(24)25)15-6-7-19-18(21-15)20-10-13-8-11(2)22-23-13/h4-9H,3,10H2,1-2H3,(H,22,23)(H,24,25)(H,19,20,21)
• InChIKey: SYMIFLCSZGZNCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3837862
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.5026918
• LogD (pH = 7.4): -0.9388274
• Log P: 1.5910176
• 摩尔折射率: 99.0218 cm^3
• 极化性: 37.3201 Å^3
• 极化表面积: 113.02 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: 3
• Log P: 2.2
• LOG S: -3.65
• 极化表面积: 113.02 Å^2
• 可自由旋转的化学键: 7