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

• ChemBase ID: 554390
• Molecular Formular: C16H18N6
• Molecular Mass: 294.35432
• Monoisotopic Mass: 294.15929461
• SMILES: c1(n(ncc1)C)C(Nc1nc(c2ncccc2)ccn1)CC
• Canonical SMILES: CCC(c1ccnn1C)Nc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C16H18N6/c1-3-12(15-8-11-19-22(15)2)20-16-18-10-7-14(21-16)13-6-4-5-9-17-13/h4-12H,3H2,1-2H3,(H,18,20,21)
• InChIKey: MTOJTFZXGOZDQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.496617
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4117916
• LogD (pH = 7.4): 2.4139569
• Log P: 2.413985
• Molar Refractivity: 97.4337 cm^3
• Polarizability: 33.430664 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: 1.23
• LOG S: -3.0
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5