6-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 533187
• Molecular Formular: C24H31N5O3S
• Molecular Mass: 469.59964
• Monoisotopic Mass: 469.21476088
• SMILES: c1(c(c2c(s1)ncnc2NCCCOC)C)C(=O)N1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COCCCNc1ncnc2c1c(C)c(s2)C(=O)N1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C24H31N5O3S/c1-17-20-22(25-9-6-14-31-2)26-16-27-23(20)33-21(17)24(30)29-12-10-28(11-13-29)15-18-7-4-5-8-19(18)32-3/h4-5,7-8,16H,6,9-15H2,1-3H3,(H,25,26,27)
• InChIKey: LTNZZHZFSHPOKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidin-4-amine
• Synonyms: 6-{[4-(2-methoxybenzyl)-1-piperazinyl]carbonyl}-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.146997
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.1926708
• LogD (pH = 7.4): 2.7180088
• Log P: 2.731217
• Molar Refractivity: 133.2542 cm^3
• Polarizability: 49.98836 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.55
• LOG S: -4.14
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 7