4,6-dimethyl-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 708358
• Molecular Formular: C14H15N5S
• Molecular Mass: 285.3674
• Monoisotopic Mass: 285.10481651
• SMILES: c1(c(cn[nH]1)CNc1nc(cc(n1)C)C)c1sccc1
• Canonical SMILES: Cc1cc(C)nc(n1)NCc1cn[nH]c1c1cccs1
• InChI: InChI=1S/C14H15N5S/c1-9-6-10(2)18-14(17-9)15-7-11-8-16-19-13(11)12-4-3-5-20-12/h3-6,8H,7H2,1-2H3,(H,16,19)(H,15,17,18)
• InChIKey: JSMGHRBYFOSFRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: 4,6-dimethyl-N-{[3-(thiophen-2-yl)-2H-pyrazol-4-yl]methyl}pyrimidin-2-amine
• Synonyms: 4,6-dimethyl-N-{[5-(2-thienyl)-1H-pyrazol-4-yl]methyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.562283
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6801711
• LogD (pH = 7.4): 1.8317822
• Log P: 1.8370715
• Molar Refractivity: 82.2487 cm^3
• Polarizability: 31.047478 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.76
• LOG S: -3.63
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4