methyl 4-[2-amino-6-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-cyanopyridin-4-yl]-1H-pyrazole-3-carboxylate

• ChemBase编号: 408998
• 分子式: C15H13N7O2S
• 平均质量: 355.37442
• 单一同位素质量: 355.08514369
• SMILES: c1(c(n[nH]c1)C(=O)OC)c1c(c(nc(c2c(nc(s2)N)C)c1)N)C#N
• Canonical SMILES: COC(=O)c1n[nH]cc1c1cc(nc(c1C#N)N)c1sc(nc1C)N
• InChI: InChI=1S/C15H13N7O2S/c1-6-12(25-15(18)20-6)10-3-7(8(4-16)13(17)21-10)9-5-19-22-11(9)14(23)24-2/h3,5H,1-2H3,(H2,17,21)(H2,18,20)(H,19,22)
• InChIKey: UENKXZKCILQLJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2-amino-6-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-cyanopyridin-4-yl]-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-[2-amino-6-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-cyanopyridin-4-yl]-1H-pyrazole-3-carboxylate
• 别名: methyl 4-[2-amino-6-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-cyanopyridin-4-yl]-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 10.1641245
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.1768055
• LogD (pH = 7.4): 1.1922547
• Log P: 1.1932065
• 摩尔折射率: 93.6354 cm^3
• 极化性: 36.249 Å^3
• 极化表面积: 156.59 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: 3
• Log P: 1.02
• LOG S: -2.93
• 极化表面积: 156.59 Å^2
• 可自由旋转的化学键: 4