N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-(pyridin-4-yl)pyrimidin-2-amine

• ChemBase ID: 460917
• Molecular Formular: C14H15N7S
• Molecular Mass: 313.3808
• Monoisotopic Mass: 313.11096452
• SMILES: s1c(nnc1CCCNc1nc(c2ccncc2)ccn1)N
• Canonical SMILES: Nc1nnc(s1)CCCNc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C14H15N7S/c15-13-21-20-12(22-13)2-1-6-17-14-18-9-5-11(19-14)10-3-7-16-8-4-10/h3-5,7-9H,1-2,6H2,(H2,15,21)(H,17,18,19)
• InChIKey: RMIJTJRUVQFDPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-(pyridin-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-(pyridin-4-yl)pyrimidin-2-amine
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-(4-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.972573
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.9472134
• LogD (pH = 7.4): 0.97008806
• Log P: 0.9703865
• Molar Refractivity: 88.3683 cm^3
• Polarizability: 32.817406 Å^3
• Polar Surface Area: 102.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.74
• LOG S: -2.28
• Polar Surface Area: 102.5 Å^2
• Rotatable Bonds: 6