3-{6-amino-5-cyano-4-[2-(ethylamino)pyrimidin-5-yl]pyridin-2-yl}benzoic acid

• ChemBase编号: 718892
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: c1(c(nc(cc1c1cnc(nc1)NCC)c1cc(C(=O)O)ccc1)N)C#N
• Canonical SMILES: CCNc1ncc(cn1)c1cc(nc(c1C#N)N)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H16N6O2/c1-2-22-19-23-9-13(10-24-19)14-7-16(25-17(21)15(14)8-20)11-4-3-5-12(6-11)18(26)27/h3-7,9-10H,2H2,1H3,(H2,21,25)(H,26,27)(H,22,23,24)
• InChIKey: MMYVRGAFXYGOEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{6-amino-5-cyano-4-[2-(ethylamino)pyrimidin-5-yl]pyridin-2-yl}benzoic acid
• IUPAC传统名: 3-{6-amino-5-cyano-4-[2-(ethylamino)pyrimidin-5-yl]pyridin-2-yl}benzoic acid
• 别名: 3-{6-amino-5-cyano-4-[2-(ethylamino)pyrimidin-5-yl]pyridin-2-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0057054
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.7478708
• LogD (pH = 7.4): -0.883191
• Log P: 1.934801
• 摩尔折射率: 103.3459 cm^3
• 极化性: 39.662346 Å^3
• 极化表面积: 137.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 3.02
• LOG S: -4.67
• 极化表面积: 137.81 Å^2
• 可自由旋转的化学键: 5