N-[(3-fluorophenyl)methyl]-5-methyl-6-(3-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 662120
• Molecular Formular: C21H23FN4OS
• Molecular Mass: 398.4969232
• Monoisotopic Mass: 398.1576606
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc(F)ccc1)C)C(=O)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(c1)F
• InChI: InChI=1S/C21H23FN4OS/c1-13-5-4-8-26(11-13)21(27)18-14(2)17-19(24-12-25-20(17)28-18)23-10-15-6-3-7-16(22)9-15/h3,6-7,9,12-13H,4-5,8,10-11H2,1-2H3,(H,23,24,25)
• InChIKey: RTJKNYXNVJMZGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-fluorophenyl)methyl]-5-methyl-6-(3-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(3-fluorophenyl)methyl]-5-methyl-6-(3-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• Synonyms: N-(3-fluorobenzyl)-5-methyl-6-[(3-methyl-1-piperidinyl)carbonyl]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.506319
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.385408
• LogD (pH = 7.4): 4.3868074
• Log P: 4.386825
• Molar Refractivity: 111.662 cm^3
• Polarizability: 41.231018 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.27
• LOG S: -6.32
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4