2-amino-4-(2-methoxypyrimidin-5-yl)-6-(trimethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase ID: 696608
• Molecular Formular: C17H17N7O
• Molecular Mass: 335.36318
• Monoisotopic Mass: 335.1494582
• SMILES: c1(c(nn(c1C)C)C)c1nc(c(c(c1)c1cnc(nc1)OC)C#N)N
• Canonical SMILES: COc1ncc(cn1)c1cc(nc(c1C#N)N)c1c(C)nn(c1C)C
• InChI: InChI=1S/C17H17N7O/c1-9-15(10(2)24(3)23-9)14-5-12(13(6-18)16(19)22-14)11-7-20-17(25-4)21-8-11/h5,7-8H,1-4H3,(H2,19,22)
• InChIKey: VSBLSBMIBLNCPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2-methoxypyrimidin-5-yl)-6-(trimethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2-methoxypyrimidin-5-yl)-6-(trimethylpyrazol-4-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(2-methoxypyrimidin-5-yl)-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.07723
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.4127661
• LogD (pH = 7.4): 1.4138839
• Log P: 1.4138981
• Molar Refractivity: 106.2551 cm^3
• Polarizability: 37.145523 Å^3
• Polar Surface Area: 115.53 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: 1.89
• LOG S: -3.52
• Polar Surface Area: 115.53 Å^2
• Rotatable Bonds: 3