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

• ChemBase ID: 412723
• Molecular Formular: C18H20N6
• Molecular Mass: 320.3916
• Monoisotopic Mass: 320.17494467
• SMILES: c1(n(ncc1)CCCNc1nc(c2cnccc2)ccn1)C1CC1
• Canonical SMILES: c1ccc(cn1)c1ccnc(n1)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C18H20N6/c1-3-15(13-19-8-1)16-6-10-21-18(23-16)20-9-2-12-24-17(7-11-22-24)14-4-5-14/h1,3,6-8,10-11,13-14H,2,4-5,9,12H2,(H,20,21,23)
• InChIKey: LJXJGINLSVMKSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.702432
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9024423
• LogD (pH = 7.4): 1.9292232
• Log P: 1.9295741
• Molar Refractivity: 105.6703 cm^3
• Polarizability: 36.302856 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.21
• LOG S: -4.18
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 7