N-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 756851
• Molecular Formular: C20H24N4O2S
• Molecular Mass: 384.49516
• Monoisotopic Mass: 384.16199703
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccccc1)C)C(=O)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)c1sc2c(c1C)c(NCCc1ccccc1)ncn2)(C)C
• InChI: InChI=1S/C20H24N4O2S/c1-13-15-17(21-10-9-14-7-5-4-6-8-14)22-12-23-19(15)27-16(13)18(26)24-20(2,3)11-25/h4-8,12,25H,9-11H2,1-3H3,(H,24,26)(H,21,22,23)
• InChIKey: RBWRZBBVEKGUAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-(2-hydroxy-1,1-dimethylethyl)-5-methyl-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.500101
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.0992632
• LogD (pH = 7.4): 3.1007996
• Log P: 3.100819
• Molar Refractivity: 110.0396 cm^3
• Polarizability: 40.99473 Å^3
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.52
• LOG S: -5.27
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 7