5-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 500950
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: c12c(c(c(s1)C(=O)NCc1c3c(cnc1C)CNCC3)C)c(=O)[nH]cn2
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)[nH]cn2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H19N5O2S/c1-9-14-16(24)22-8-23-18(14)26-15(9)17(25)21-7-13-10(2)20-6-11-5-19-4-3-12(11)13/h6,8,19H,3-5,7H2,1-2H3,(H,21,25)(H,22,23,24)
• InChIKey: OAZCWXDADOMPJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 5-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 5-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.841015
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3992624
• LogD (pH = 7.4): -0.8660019
• Log P: 0.32539105
• Molar Refractivity: 101.5703 cm^3
• Polarizability: 36.868614 Å^3
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.23
• LOG S: -2.1
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 3