methyl (2S)-1-(4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylate

• ChemBase ID: 392338
• Molecular Formular: C23H26N4O4S
• Molecular Mass: 454.54194
• Monoisotopic Mass: 454.16747633
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1sc2c(c1C)c(NCCc1cccc(c1)OC)ncn2
• InChI: InChI=1S/C23H26N4O4S/c1-14-18-20(24-10-9-15-6-4-7-16(12-15)30-2)25-13-26-21(18)32-19(14)22(28)27-11-5-8-17(27)23(29)31-3/h4,6-7,12-13,17H,5,8-11H2,1-3H3,(H,24,25,26)/t17-/m0/s1
• InChIKey: GHHUTVGDUYZMIG-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-(4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-(4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylate
• Synonyms: methyl 1-[(4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)carbonyl]-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.01036
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.3998754
• LogD (pH = 7.4): 3.401386
• Log P: 3.4014053
• Molar Refractivity: 124.1902 cm^3
• Polarizability: 46.649525 Å^3
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.84
• LOG S: -5.6
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 6