4-(pyridin-3-yl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]pyrimidin-2-amine

• ChemBase ID: 784198
• Molecular Formular: C14H15N7
• Molecular Mass: 281.3158
• Monoisotopic Mass: 281.13889352
• SMILES: n1cnn(c1)CCCNc1nc(c2cnccc2)ccn1
• Canonical SMILES: c1ccc(cn1)c1ccnc(n1)NCCCn1cncn1
• InChI: InChI=1S/C14H15N7/c1-3-12(9-15-5-1)13-4-7-18-14(20-13)17-6-2-8-21-11-16-10-19-21/h1,3-5,7,9-11H,2,6,8H2,(H,17,18,20)
• InChIKey: SLSNQLSNIMDXSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.702389
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.59263474
• LogD (pH = 7.4): 0.6193734
• Log P: 0.6197239
• Molar Refractivity: 92.5013 cm^3
• Polarizability: 30.694979 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.13
• LOG S: -2.05
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 6