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

• ChemBase ID: 345041
• Molecular Formular: C18H17N7
• Molecular Mass: 331.37448
• Monoisotopic Mass: 331.15454358
• SMILES: n1nc2c(n1CCCNc1nc(c3cnccc3)ccn1)cccc2
• Canonical SMILES: c1ccc(cn1)c1ccnc(n1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C18H17N7/c1-2-7-17-16(6-1)23-24-25(17)12-4-10-20-18-21-11-8-15(22-18)14-5-3-9-19-13-14/h1-3,5-9,11,13H,4,10,12H2,(H,20,21,22)
• InChIKey: HKVNKCPPUUVKPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.702373
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3032475
• LogD (pH = 7.4): 2.3297484
• Log P: 2.330096
• Molar Refractivity: 107.6399 cm^3
• Polarizability: 38.24503 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: 2.17
• LOG S: -3.57
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 6