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

• ChemBase ID: 566145
• Molecular Formular: C16H17N5S
• Molecular Mass: 311.40468
• Monoisotopic Mass: 311.12046657
• SMILES: n1c(nccc1c1ncccc1)NCCCc1c(ncs1)C
• Canonical SMILES: Cc1ncsc1CCCNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C16H17N5S/c1-12-15(22-11-20-12)6-4-9-18-16-19-10-7-14(21-16)13-5-2-3-8-17-13/h2-3,5,7-8,10-11H,4,6,9H2,1H3,(H,18,19,21)
• InChIKey: XEFLPUDSLSFETL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.617556
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7787619
• LogD (pH = 7.4): 2.7828069
• Log P: 2.7828586
• Molar Refractivity: 88.804 cm^3
• Polarizability: 34.305214 Å^3
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.94
• LOG S: -4.24
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 6