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

• ChemBase ID: 562032
• Molecular Formular: C20H19N5O3S
• Molecular Mass: 409.46156
• Monoisotopic Mass: 409.12086049
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc(OC)ccc1)C)C(=O)NCc1nocc1
• Canonical SMILES: COc1cccc(c1)CNc1ncnc2c1c(C)c(s2)C(=O)NCc1nocc1
• InChI: InChI=1S/C20H19N5O3S/c1-12-16-18(21-9-13-4-3-5-15(8-13)27-2)23-11-24-20(16)29-17(12)19(26)22-10-14-6-7-28-25-14/h3-8,11H,9-10H2,1-2H3,(H,22,26)(H,21,23,24)
• InChIKey: APJZJIMLFXUAAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.346547
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.816493
• LogD (pH = 7.4): 2.8179092
• Log P: 2.8179274
• Molar Refractivity: 111.9309 cm^3
• Polarizability: 41.21886 Å^3
• Polar Surface Area: 102.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.59
• LOG S: -5.24
• Polar Surface Area: 102.17 Å^2
• Rotatable Bonds: 6