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

• ChemBase ID: 573973
• Molecular Formular: C20H24N4O2S
• Molecular Mass: 384.49516
• Monoisotopic Mass: 384.16199703
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccccc1)C)C(=O)NC(COC)C
• Canonical SMILES: COCC(NC(=O)c1sc2c(c1C)c(NCCc1ccccc1)ncn2)C
• InChI: InChI=1S/C20H24N4O2S/c1-13(11-26-3)24-19(25)17-14(2)16-18(22-12-23-20(16)27-17)21-10-9-15-7-5-4-6-8-15/h4-8,12-13H,9-11H2,1-3H3,(H,24,25)(H,21,22,23)
• InChIKey: YTZVQHLIGUXHBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.709218
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4618106
• LogD (pH = 7.4): 3.4633493
• Log P: 3.463369
• Molar Refractivity: 110.1526 cm^3
• Polarizability: 41.066483 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.74
• LOG S: -5.56
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 7