4-[(furan-2-ylmethyl)amino]-5-methyl-N-[3-(propan-2-yloxy)propyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 423005
• Molecular Formular: C19H24N4O3S
• Molecular Mass: 388.48386
• Monoisotopic Mass: 388.15691165
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)NCCCOC(C)C
• Canonical SMILES: CC(OCCCNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccco1)C
• InChI: InChI=1S/C19H24N4O3S/c1-12(2)25-9-5-7-20-18(24)16-13(3)15-17(22-11-23-19(15)27-16)21-10-14-6-4-8-26-14/h4,6,8,11-12H,5,7,9-10H2,1-3H3,(H,20,24)(H,21,22,23)
• InChIKey: VUUIPCCLWPPXQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(furan-2-ylmethyl)amino]-5-methyl-N-[3-(propan-2-yloxy)propyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-[(furan-2-ylmethyl)amino]-N-(3-isopropoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-[(2-furylmethyl)amino]-N-(3-isopropoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.617514
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6503427
• LogD (pH = 7.4): 2.6517048
• Log P: 2.6517222
• Molar Refractivity: 107.4025 cm^3
• Polarizability: 39.8828 Å^3
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.11
• LOG S: -5.52
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 8