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

• ChemBase ID: 822548
• Molecular Formular: C21H24N4O2S
• Molecular Mass: 396.50586
• Monoisotopic Mass: 396.16199703
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(OC)cccc1)C)C(=O)N1CCCCC1
• Canonical SMILES: COc1ccccc1CNc1ncnc2c1c(C)c(s2)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H24N4O2S/c1-14-17-19(22-12-15-8-4-5-9-16(15)27-2)23-13-24-20(17)28-18(14)21(26)25-10-6-3-7-11-25/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3,(H,22,23,24)
• InChIKey: BGUNXSZALYVFCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.359207
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7200644
• LogD (pH = 7.4): 3.7214613
• Log P: 3.7214792
• Molar Refractivity: 113.4372 cm^3
• Polarizability: 42.237766 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.52
• LOG S: -5.53
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4