4-{[(2,3-dimethoxyphenyl)methyl]amino}-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 597335
• Molecular Formular: C21H26N4O4S
• Molecular Mass: 430.52054
• Monoisotopic Mass: 430.16747633
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(c(OC)ccc1)OC)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(c1OC)OC
• InChI: InChI=1S/C21H26N4O4S/c1-13-16-19(23-11-14-7-5-8-15(28-3)17(14)29-4)24-12-25-21(16)30-18(13)20(26)22-9-6-10-27-2/h5,7-8,12H,6,9-11H2,1-4H3,(H,22,26)(H,23,24,25)
• InChIKey: JUSYOOPLGSUGQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2,3-dimethoxyphenyl)methyl]amino}-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-{[(2,3-dimethoxyphenyl)methyl]amino}-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-[(2,3-dimethoxybenzyl)amino]-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.627739
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.5013144
• LogD (pH = 7.4): 2.5027318
• Log P: 2.50275
• Molar Refractivity: 118.7706 cm^3
• Polarizability: 44.36963 Å^3
• Polar Surface Area: 94.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.75
• LOG S: -4.79
• Polar Surface Area: 94.6 Å^2
• Rotatable Bonds: 7