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

• ChemBase ID: 769483
• Molecular Formular: C17H19N5O3S
• Molecular Mass: 373.42946
• Monoisotopic Mass: 373.12086049
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)NCc1nocc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1CCCO1)ncn2)NCc1nocc1
• InChI: InChI=1S/C17H19N5O3S/c1-10-13-15(18-8-12-3-2-5-24-12)20-9-21-17(13)26-14(10)16(23)19-7-11-4-6-25-22-11/h4,6,9,12H,2-3,5,7-8H2,1H3,(H,19,23)(H,18,20,21)
• InChIKey: WEZZNUBZNKZWEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-(1,2-oxazol-3-ylmethyl)-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 5-methyl-N-(1,2-oxazol-3-ylmethyl)-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-(3-isoxazolylmethyl)-5-methyl-4-[(tetrahydro-2-furanylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.68
• LOG S: -4.63
• Polar Surface Area: 102.17 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 2
• LogD (pH = 5.5): 1.6682262
• LogD (pH = 7.4): 1.6696957
• Log P: 1.6697146
• Molar Refractivity: 99.1098 cm^3
• Polarizability: 36.491505 Å^3
• Polar Surface Area: 102.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.347087
• H Acceptors: 6