N-(2-hydroxybutyl)-4-{[(2-methoxyphenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 717218
• Molecular Formular: C20H24N4O3S
• Molecular Mass: 400.49456
• Monoisotopic Mass: 400.15691165
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(OC)cccc1)C)C(=O)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccccc1OC)O
• InChI: InChI=1S/C20H24N4O3S/c1-4-14(25)10-22-19(26)17-12(2)16-18(23-11-24-20(16)28-17)21-9-13-7-5-6-8-15(13)27-3/h5-8,11,14,25H,4,9-10H2,1-3H3,(H,22,26)(H,21,23,24)
• InChIKey: YMIFTTRCDWCUIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxybutyl)-4-{[(2-methoxyphenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-(2-hydroxybutyl)-4-{[(2-methoxyphenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-(2-hydroxybutyl)-4-[(2-methoxybenzyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.414762
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.894998
• LogD (pH = 7.4): 2.8964143
• Log P: 2.8964324
• Molar Refractivity: 111.6336 cm^3
• Polarizability: 41.761112 Å^3
• Polar Surface Area: 96.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.92
• LOG S: -5.3
• Polar Surface Area: 96.37 Å^2
• Rotatable Bonds: 6