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

• ChemBase ID: 421252
• Molecular Formular: C18H19N7
• Molecular Mass: 333.39036
• Monoisotopic Mass: 333.17019364
• SMILES: c1(c2c(c(nc(c3cn(nc3)C)c2C)N)C#N)c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)c1c(C#N)c(N)nc(c1C)c1cnn(c1)C)C
• InChI: InChI=1S/C18H19N7/c1-5-6-25-10-15(12(3)23-25)16-11(2)17(13-8-21-24(4)9-13)22-18(20)14(16)7-19/h5,8-10H,1,6H2,2-4H3,(H2,20,22)
• InChIKey: ODGXAFMDMCFUJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.9948
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2886758
• LogD (pH = 7.4): 2.2892563
• Log P: 2.2892637
• Molar Refractivity: 121.1392 cm^3
• Polarizability: 38.5275 Å^3
• Polar Surface Area: 98.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -4.18
• Polar Surface Area: 98.34 Å^2
• Rotatable Bonds: 4