5-fluoro-N4,N4-dimethyl-N2-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine

• ChemBase ID: 468607
• Molecular Formular: C11H13FN4S
• Molecular Mass: 252.3111232
• Monoisotopic Mass: 252.08449566
• SMILES: n1c(c(cnc1NCc1sccc1)F)N(C)C
• Canonical SMILES: CN(c1nc(NCc2cccs2)ncc1F)C
• InChI: InChI=1S/C11H13FN4S/c1-16(2)10-9(12)7-14-11(15-10)13-6-8-4-3-5-17-8/h3-5,7H,6H2,1-2H3,(H,13,14,15)
• InChIKey: JDHNUQAFNXJMMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-N4,N4-dimethyl-N2-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-fluoro-N4,N4-dimethyl-N2-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
• Synonyms: 5-fluoro-N~4~,N~4~-dimethyl-N~2~-(2-thienylmethyl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.680794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.50695
• LogD (pH = 7.4): 2.681069
• Log P: 2.6838574
• Molar Refractivity: 69.3231 cm^3
• Polarizability: 24.317522 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.14
• LOG S: -2.78
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4