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

• ChemBase ID: 717971
• Molecular Formular: C22H26N4O3S
• Molecular Mass: 426.53184
• Monoisotopic Mass: 426.17256171
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)NCC1OCCC1
• Canonical SMILES: COc1cccc(c1)CCNc1ncnc2c1c(C)c(s2)C(=O)NCC1CCCO1
• InChI: InChI=1S/C22H26N4O3S/c1-14-18-20(23-9-8-15-5-3-6-16(11-15)28-2)25-13-26-22(18)30-19(14)21(27)24-12-17-7-4-10-29-17/h3,5-6,11,13,17H,4,7-10,12H2,1-2H3,(H,24,27)(H,23,25,26)
• InChIKey: NIYGDLGEALZNHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.594617
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.3531265
• LogD (pH = 7.4): 3.3546674
• Log P: 3.3546872
• Molar Refractivity: 119.4082 cm^3
• Polarizability: 44.711426 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.93
• LOG S: -5.84
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 7