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

• ChemBase ID: 779045
• Molecular Formular: C21H24N4O3S
• Molecular Mass: 412.50526
• Monoisotopic Mass: 412.15691165
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc(OC)ccc1)C)C(=O)N(C1CCOC1)C
• Canonical SMILES: COc1cccc(c1)CNc1ncnc2c1c(C)c(s2)C(=O)N(C1COCC1)C
• InChI: InChI=1S/C21H24N4O3S/c1-13-17-19(22-10-14-5-4-6-16(9-14)27-3)23-12-24-20(17)29-18(13)21(26)25(2)15-7-8-28-11-15/h4-6,9,12,15H,7-8,10-11H2,1-3H3,(H,22,23,24)
• InChIKey: LSOXVGQATJYDTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.506733
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7709231
• LogD (pH = 7.4): 2.7723215
• Log P: 2.7723393
• Molar Refractivity: 114.9053 cm^3
• Polarizability: 42.94731 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.58
• LOG S: -4.35
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 5