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

• ChemBase ID: 625421
• Molecular Formular: C14H15N7S
• Molecular Mass: 313.3808
• Monoisotopic Mass: 313.11096452
• SMILES: s1c(nnc1CCCNc1nc(c2ncccc2)ccn1)N
• Canonical SMILES: Nc1nnc(s1)CCCNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C14H15N7S/c15-13-21-20-12(22-13)5-3-8-17-14-18-9-6-11(19-14)10-4-1-2-7-16-10/h1-2,4,6-7,9H,3,5,8H2,(H2,15,21)(H,17,18,19)
• InChIKey: CLEXRTNOWGIORU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.940621
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.3538504
• LogD (pH = 7.4): 1.3562067
• Log P: 1.3562368
• Molar Refractivity: 87.9963 cm^3
• Polarizability: 32.824413 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: 0.78
• LOG S: -2.28
• Polar Surface Area: 102.5 Å^2
• Rotatable Bonds: 6