2-amino-6-(2,2-dimethylcyclopropyl)-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]-5-methylpyridine-3-carbonitrile

• ChemBase ID: 445469
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: c1(c2c(c(nc(C3C(C3)(C)C)c2C)N)C#N)c(nn(c1)CCO)C
• Canonical SMILES: OCCn1nc(c(c1)c1c(C)c(nc(c1C#N)N)C1CC1(C)C)C
• InChI: InChI=1S/C18H23N5O/c1-10-15(13-9-23(5-6-24)22-11(13)2)12(8-19)17(20)21-16(10)14-7-18(14,3)4/h9,14,24H,5-7H2,1-4H3,(H2,20,21)
• InChIKey: RYYQIKGLQKODRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(2,2-dimethylcyclopropyl)-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]-5-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(2,2-dimethylcyclopropyl)-4-[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-5-methylpyridine-3-carbonitrile
• Synonyms: 2-amino-6-(2,2-dimethylcyclopropyl)-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]-5-methylnicotinonitrile

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 3.13
• LOG S: -4.51
• Polar Surface Area: 100.75 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 1.9007554
• LogD (pH = 7.4): 1.9051524
• Log P: 1.9052087
• Molar Refractivity: 105.6156 cm^3
• Polarizability: 36.312714 Å^3
• Polar Surface Area: 100.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.400558
• H Acceptors: 5
• H Donor: 2