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

• ChemBase ID: 795232
• Molecular Formular: C15H16N6S
• Molecular Mass: 312.39274
• Monoisotopic Mass: 312.11571554
• SMILES: n1c(scc1CCCNc1nc(c2cnccc2)ccn1)N
• Canonical SMILES: Nc1scc(n1)CCCNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C15H16N6S/c16-14-20-12(10-22-14)4-2-7-18-15-19-8-5-13(21-15)11-3-1-6-17-9-11/h1,3,5-6,8-10H,2,4,7H2,(H2,16,20)(H,18,19,21)
• InChIKey: DHUGYQGIFGGEMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.733699
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7455499
• LogD (pH = 7.4): 1.8608248
• Log P: 1.8624387
• Molar Refractivity: 88.3963 cm^3
• Polarizability: 33.669933 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: 1.47
• LOG S: -3.63
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 6