4-{[(4-methoxyphenyl)methyl]amino}-N,5-dimethyl-N-(1,3-thiazol-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 688964
• Molecular Formular: C21H21N5O2S2
• Molecular Mass: 439.55374
• Monoisotopic Mass: 439.11366694
• SMILES: c1(c(c2c(s1)ncnc2NCc1ccc(cc1)OC)C)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1ccc(cc1)CNc1ncnc2c1c(C)c(s2)C(=O)N(Cc1cscn1)C
• InChI: InChI=1S/C21H21N5O2S2/c1-13-17-19(22-8-14-4-6-16(28-3)7-5-14)23-11-24-20(17)30-18(13)21(27)26(2)9-15-10-29-12-25-15/h4-7,10-12H,8-9H2,1-3H3,(H,22,23,24)
• InChIKey: GRNHRJYBVJIQEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4-methoxyphenyl)methyl]amino}-N,5-dimethyl-N-(1,3-thiazol-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-{[(4-methoxyphenyl)methyl]amino}-N,5-dimethyl-N-(1,3-thiazol-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-[(4-methoxybenzyl)amino]-N,5-dimethyl-N-(1,3-thiazol-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.5121
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.3342912
• LogD (pH = 7.4): 3.3358312
• Log P: 3.335851
• Molar Refractivity: 120.594 cm^3
• Polarizability: 44.83843 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.86
• LOG S: -5.09
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6