3-[6-amino-5-cyano-4-(2-ethylpyrimidin-5-yl)pyridin-2-yl]benzoic acid

• ChemBase编号: 594626
• 分子式: C19H15N5O2
• 平均质量: 345.3547
• 单一同位素质量: 345.12257475
• SMILES: c1(c(nc(cc1c1cnc(nc1)CC)c1cc(C(=O)O)ccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)CC)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H15N5O2/c1-2-17-22-9-13(10-23-17)14-7-16(24-18(21)15(14)8-20)11-4-3-5-12(6-11)19(25)26/h3-7,9-10H,2H2,1H3,(H2,21,24)(H,25,26)
• InChIKey: BVNPDTHYRIGIQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9729066
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.3899552
• LogD (pH = 7.4): -0.2678209
• Log P: 2.7790992
• 摩尔折射率: 97.7088 cm^3
• 极化性: 38.455284 Å^3
• 极化表面积: 125.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.5
• 极化表面积: 125.78 Å^2
• 可自由旋转的化学键: 4