4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(thiophen-2-yl)ethyl]pyrimidin-2-amine

• ChemBase ID: 351411
• Molecular Formular: C17H21N5S
• Molecular Mass: 327.44714
• Monoisotopic Mass: 327.1517667
• SMILES: c1(c(nn(c1C)CC)C)c1nc(ncc1)NCCc1sccc1
• Canonical SMILES: CCn1nc(c(c1C)c1ccnc(n1)NCCc1cccs1)C
• InChI: InChI=1S/C17H21N5S/c1-4-22-13(3)16(12(2)21-22)15-8-10-19-17(20-15)18-9-7-14-6-5-11-23-14/h5-6,8,10-11H,4,7,9H2,1-3H3,(H,18,19,20)
• InChIKey: NTOPYGQRCNQZAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(thiophen-2-yl)ethyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-[2-(thiophen-2-yl)ethyl]pyrimidin-2-amine
• Synonyms: 4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(2-thienyl)ethyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.495243
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.272536
• LogD (pH = 7.4): 3.2759469
• Log P: 3.2759905
• Molar Refractivity: 107.3874 cm^3
• Polarizability: 36.414986 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.59
• LOG S: -4.65
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6