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

• ChemBase ID: 715766
• Molecular Formular: C21H23N5O3S
• Molecular Mass: 425.50402
• Monoisotopic Mass: 425.15216062
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(OC)cccc1)C)C(=O)N1[C@H](C(=O)N)CCC1
• Canonical SMILES: COc1ccccc1CNc1ncnc2c1c(C)c(s2)C(=O)N1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C21H23N5O3S/c1-12-16-19(23-10-13-6-3-4-8-15(13)29-2)24-11-25-20(16)30-17(12)21(28)26-9-5-7-14(26)18(22)27/h3-4,6,8,11,14H,5,7,9-10H2,1-2H3,(H2,22,27)(H,23,24,25)/t14-/m0/s1
• InChIKey: KHFNSPKTPLEBMN-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.205179
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.158501
• LogD (pH = 7.4): 2.1598897
• Log P: 2.1599076
• Molar Refractivity: 116.4883 cm^3
• Polarizability: 43.482937 Å^3
• Polar Surface Area: 110.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.07
• LOG S: -3.7
• Polar Surface Area: 110.44 Å^2
• Rotatable Bonds: 5