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

• ChemBase ID: 406873
• Molecular Formular: C16H17N5S
• Molecular Mass: 311.40468
• Monoisotopic Mass: 311.12046657
• SMILES: n1c(scc1CC)CCNc1nc(c2ncccc2)ccn1
• Canonical SMILES: CCc1csc(n1)CCNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C16H17N5S/c1-2-12-11-22-15(20-12)7-10-19-16-18-9-6-14(21-16)13-5-3-4-8-17-13/h3-6,8-9,11H,2,7,10H2,1H3,(H,18,19,21)
• InChIKey: TZSSLUOWLGXFJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.331004
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9237573
• LogD (pH = 7.4): 2.927852
• Log P: 2.9279044
• Molar Refractivity: 88.1632 cm^3
• Polarizability: 34.304142 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: 2.81
• LOG S: -4.24
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 6