4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-5-methyl-N-(oxolan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 848588
• Molecular Formular: C22H26N4O4S
• Molecular Mass: 442.53124
• Monoisotopic Mass: 442.16747633
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(c(cc1)OC)OC)C)C(=O)NC1CCOC1
• Canonical SMILES: COc1cc(CCNc2ncnc3c2c(C)c(s3)C(=O)NC2COCC2)ccc1OC
• InChI: InChI=1S/C22H26N4O4S/c1-13-18-20(23-8-6-14-4-5-16(28-2)17(10-14)29-3)24-12-25-22(18)31-19(13)21(27)26-15-7-9-30-11-15/h4-5,10,12,15H,6-9,11H2,1-3H3,(H,26,27)(H,23,24,25)
• InChIKey: NURURJMKIWUIBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-5-methyl-N-(oxolan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-5-methyl-N-(oxolan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-5-methyl-N-(tetrahydro-3-furanyl)thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.704149
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.678095
• LogD (pH = 7.4): 2.6796336
• Log P: 2.6796532
• Molar Refractivity: 121.2268 cm^3
• Polarizability: 45.412903 Å^3
• Polar Surface Area: 94.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.05
• LOG S: -5.16
• Polar Surface Area: 94.6 Å^2
• Rotatable Bonds: 6