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

• ChemBase ID: 506273
• Molecular Formular: C17H20N4O2S
• Molecular Mass: 344.4313
• Monoisotopic Mass: 344.1306969
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccco1)C
• InChI: InChI=1S/C17H20N4O2S/c1-10(2)7-19-16(22)14-11(3)13-15(20-9-21-17(13)24-14)18-8-12-5-4-6-23-12/h4-6,9-10H,7-8H2,1-3H3,(H,19,22)(H,18,20,21)
• InChIKey: VERNBGUHYNOELW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.615188
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1082788
• LogD (pH = 7.4): 3.1096406
• Log P: 3.109658
• Molar Refractivity: 96.0704 cm^3
• Polarizability: 35.493835 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.35
• LOG S: -4.89
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 5