2-amino-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]-5-methyl-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 575255
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(c2c(c(nc(c2C)c2oc(cc2)C)N)C#N)c(nn(c1)CCO)C
• Canonical SMILES: OCCn1nc(c(c1)c1c(C#N)c(N)nc(c1C)c1ccc(o1)C)C
• InChI: InChI=1S/C18H19N5O2/c1-10-4-5-15(25-10)17-11(2)16(13(8-19)18(20)21-17)14-9-23(6-7-24)22-12(14)3/h4-5,9,24H,6-7H2,1-3H3,(H2,20,21)
• InChIKey: GSVOXBXUKRCVCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]-5-methyl-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-5-methyl-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]-5-methyl-6-(5-methyl-2-furyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.400514
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6993932
• LogD (pH = 7.4): 1.6998539
• Log P: 1.6998597
• Molar Refractivity: 106.906 cm^3
• Polarizability: 37.502876 Å^3
• Polar Surface Area: 113.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.84
• LOG S: -4.35
• Polar Surface Area: 113.89 Å^2
• Rotatable Bonds: 4