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

• ChemBase ID: 840604
• Molecular Formular: C15H16N6S
• Molecular Mass: 312.39274
• Monoisotopic Mass: 312.11571554
• SMILES: n1c(scc1CCCNc1nc(c2ncccc2)ccn1)N
• Canonical SMILES: Nc1scc(n1)CCCNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C15H16N6S/c16-14-20-11(10-22-14)4-3-8-18-15-19-9-6-13(21-15)12-5-1-2-7-17-12/h1-2,5-7,9-10H,3-4,8H2,(H2,16,20)(H,18,19,21)
• InChIKey: JLFKBCLHNMRIHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.59696
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1558867
• LogD (pH = 7.4): 2.2469928
• Log P: 2.2482889
• Molar Refractivity: 88.0243 cm^3
• Polarizability: 33.674866 Å^3
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.42
• LOG S: -3.63
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 6