1-(4-{[(3-methoxyphenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperidin-4-ol

• ChemBase ID: 769731
• Molecular Formular: C21H24N4O3S
• Molecular Mass: 412.50526
• Monoisotopic Mass: 412.15691165
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc(OC)ccc1)C)C(=O)N1CCC(CC1)O
• Canonical SMILES: COc1cccc(c1)CNc1ncnc2c1c(C)c(s2)C(=O)N1CCC(CC1)O
• InChI: InChI=1S/C21H24N4O3S/c1-13-17-19(22-11-14-4-3-5-16(10-14)28-2)23-12-24-20(17)29-18(13)21(27)25-8-6-15(26)7-9-25/h3-5,10,12,15,26H,6-9,11H2,1-2H3,(H,22,23,24)
• InChIKey: RJXQJVAGZOZFKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[(3-methoxyphenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperidin-4-ol
• IUPAC Traditional name: 1-(4-{[(3-methoxyphenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperidin-4-ol
• Synonyms: 1-({4-[(3-methoxybenzyl)amino]-5-methylthieno[2,3-d]pyrimidin-6-yl}carbonyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.175525
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.187755
• LogD (pH = 7.4): 2.1891549
• Log P: 2.1891727
• Molar Refractivity: 115.0195 cm^3
• Polarizability: 42.87632 Å^3
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.44
• LOG S: -4.84
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 4