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

• ChemBase编号: 604320
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(cc(c2nc(ncc2)NCc2ncc(nc2)C)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCc1cnc(cn1)C
• InChI: InChI=1S/C19H19N5O3/c1-3-27-17-5-4-13(8-15(17)18(25)26)16-6-7-20-19(24-16)23-11-14-10-21-12(2)9-22-14/h4-10H,3,11H2,1-2H3,(H,25,26)(H,20,23,24)
• InChIKey: ABSLZJXOTWAJOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3687901
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.30488762
• LogD (pH = 7.4): -1.7465485
• Log P: 0.7877871
• 摩尔折射率: 100.4624 cm^3
• 极化性: 38.71921 Å^3
• 极化表面积: 110.12 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: 7
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.24
• 极化表面积: 110.12 Å^2
• 可自由旋转的化学键: 7