methyl 4-[6-amino-5-cyano-4-(4-methyl-1H-imidazol-5-yl)pyridin-2-yl]benzoate

• ChemBase编号: 558942
• 分子式: C18H15N5O2
• 平均质量: 333.344
• 单一同位素质量: 333.12257475
• SMILES: c1(c(c(nc(c1)c1ccc(C(=O)OC)cc1)N)C#N)c1c(nc[nH]1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(N)c(c(c1)c1[nH]cnc1C)C#N
• InChI: InChI=1S/C18H15N5O2/c1-10-16(22-9-21-10)13-7-15(23-17(20)14(13)8-19)11-3-5-12(6-4-11)18(24)25-2/h3-7,9H,1-2H3,(H2,20,23)(H,21,22)
• InChIKey: FFJYVHASZLCZBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[6-amino-5-cyano-4-(4-methyl-1H-imidazol-5-yl)pyridin-2-yl]benzoate
• IUPAC传统名: methyl 4-[6-amino-5-cyano-4-(5-methyl-3H-imidazol-4-yl)pyridin-2-yl]benzoate
• 别名: methyl 4-[6-amino-5-cyano-4-(4-methyl-1H-imidazol-5-yl)pyridin-2-yl]benzoate

理论计算性质

JChem

• Acid pKa: 13.182684
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3928888
• LogD (pH = 7.4): 1.9716648
• Log P: 1.9938804
• 摩尔折射率: 93.9861 cm^3
• 极化性: 37.305264 Å^3
• 极化表面积: 117.68 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: 5
• 质子供体: 2
• Log P: 3.51
• LOG S: -4.89
• 极化表面积: 117.68 Å^2
• 可自由旋转的化学键: 4