2-({5-[2-amino-3-cyano-6-(2,4-dimethylphenyl)pyridin-4-yl]pyrimidin-2-yl}amino)acetic acid

• ChemBase编号: 723437
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: c1(c(nc(cc1c1cnc(nc1)NCC(=O)O)c1c(cc(cc1)C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)NCC(=O)O)c1ccc(cc1C)C
• InChI: InChI=1S/C20H18N6O2/c1-11-3-4-14(12(2)5-11)17-6-15(16(7-21)19(22)26-17)13-8-23-20(24-9-13)25-10-18(27)28/h3-6,8-9H,10H2,1-2H3,(H2,22,26)(H,27,28)(H,23,24,25)
• InChIKey: RUDIKTNCIWVGOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.427377
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.40912995
• LogD (pH = 7.4): -0.67243356
• Log P: 2.2066138
• 摩尔折射率: 107.5081 cm^3
• 极化性: 41.375805 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: 3.18
• LOG S: -4.51
• 极化表面积: 137.81 Å^2
• 可自由旋转的化学键: 5