4-[(1-methoxybutan-2-yl)amino]-N-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 573454
• Molecular Formular: C16H24N4O3S
• Molecular Mass: 352.45176
• Monoisotopic Mass: 352.15691165
• SMILES: c12c(c(sc1ncnc2NC(COC)CC)C(=O)NCCOC)C
• Canonical SMILES: COCCNC(=O)c1sc2c(c1C)c(ncn2)NC(COC)CC
• InChI: InChI=1S/C16H24N4O3S/c1-5-11(8-23-4)20-14-12-10(2)13(15(21)17-6-7-22-3)24-16(12)19-9-18-14/h9,11H,5-8H2,1-4H3,(H,17,21)(H,18,19,20)
• InChIKey: VBCZYSLXWZZJTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-methoxybutan-2-yl)amino]-N-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-[(1-methoxybutan-2-yl)amino]-N-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-(2-methoxyethyl)-4-{[1-(methoxymethyl)propyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.595686
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9243722
• LogD (pH = 7.4): 1.9257637
• Log P: 1.9257815
• Molar Refractivity: 96.3525 cm^3
• Polarizability: 35.972286 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.03
• LOG S: -3.53
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 6