N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 783427
• Molecular Formular: C17H22N6S
• Molecular Mass: 342.46178
• Monoisotopic Mass: 342.16266573
• SMILES: c1(c(nn(c1)CCC)C)c1nc(ncc1)NCc1nc(cs1)CC
• Canonical SMILES: CCCn1cc(c(n1)C)c1ccnc(n1)NCc1scc(n1)CC
• InChI: InChI=1S/C17H22N6S/c1-4-8-23-10-14(12(3)22-23)15-6-7-18-17(21-15)19-9-16-20-13(5-2)11-24-16/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,18,19,21)
• InChIKey: PSZNQBCOBADOTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-(3-methyl-1-propylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.563072
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.959009
• LogD (pH = 7.4): 2.9612453
• Log P: 2.9612741
• Molar Refractivity: 108.7602 cm^3
• Polarizability: 37.455208 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -4.25
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 10