N-(furan-2-ylmethyl)-5-methyl-6-(piperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 652011
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccco1)N1CCCCC1
• InChI: InChI=1S/C18H20N4O2S/c1-12-14-16(19-10-13-6-5-9-24-13)20-11-21-17(14)25-15(12)18(23)22-7-3-2-4-8-22/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,19,20,21)
• InChIKey: WJMZDKIKEFRUIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-5-methyl-6-(piperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(furan-2-ylmethyl)-5-methyl-6-(piperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• Synonyms: N-(2-furylmethyl)-5-methyl-6-(1-piperidinylcarbonyl)thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.228003
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9380376
• LogD (pH = 7.4): 2.93938
• Log P: 2.939397
• Molar Refractivity: 99.3649 cm^3
• Polarizability: 36.60955 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.78
• LOG S: -4.64
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4