2-amino-4-(2-methoxypyrimidin-5-yl)-6-(4-methyl-1,3-thiazol-5-yl)pyridine-3-carbonitrile

• ChemBase ID: 520685
• Molecular Formular: C15H12N6OS
• Molecular Mass: 324.36038
• Monoisotopic Mass: 324.07933003
• SMILES: c1(c(nc(c2c(ncs2)C)cc1c1cnc(nc1)OC)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)OC)c1scnc1C
• InChI: InChI=1S/C15H12N6OS/c1-8-13(23-7-20-8)12-3-10(11(4-16)14(17)21-12)9-5-18-15(22-2)19-6-9/h3,5-7H,1-2H3,(H2,17,21)
• InChIKey: KMPMAQWNHPIZGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2-methoxypyrimidin-5-yl)-6-(4-methyl-1,3-thiazol-5-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2-methoxypyrimidin-5-yl)-6-(4-methyl-1,3-thiazol-5-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(2-methoxypyrimidin-5-yl)-6-(4-methyl-1,3-thiazol-5-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.969402
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.4418613
• LogD (pH = 7.4): 1.4419742
• Log P: 1.4419756
• Molar Refractivity: 87.1945 cm^3
• Polarizability: 34.589874 Å^3
• Polar Surface Area: 110.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.51
• LOG S: -3.12
• Polar Surface Area: 110.6 Å^2
• Rotatable Bonds: 3