N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase ID: 831355
• Molecular Formular: C16H18N6
• Molecular Mass: 294.35432
• Monoisotopic Mass: 294.15929461
• SMILES: c1(n(ncc1)C)C(Nc1nc(c2cnccc2)ccn1)CC
• Canonical SMILES: CCC(c1ccnn1C)Nc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C16H18N6/c1-3-13(15-7-10-19-22(15)2)20-16-18-9-6-14(21-16)12-5-4-8-17-11-12/h4-11,13H,3H2,1-2H3,(H,18,20,21)
• InChIKey: YRHOKSCXMZARDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[1-(2-methylpyrazol-3-yl)propyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• Synonyms: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-4-(3-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.583674
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0021384
• LogD (pH = 7.4): 2.0277977
• Log P: 2.0281346
• Molar Refractivity: 97.8057 cm^3
• Polarizability: 33.425625 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.29
• LOG S: -3.0
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5