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

• ChemBase ID: 334268
• Molecular Formular: C22H22N4O2S
• Molecular Mass: 406.50068
• Monoisotopic Mass: 406.14634696
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)NCC(c1ccccc1)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccco1)NCC(c1ccccc1)C
• InChI: InChI=1S/C22H22N4O2S/c1-14(16-7-4-3-5-8-16)11-24-21(27)19-15(2)18-20(25-13-26-22(18)29-19)23-12-17-9-6-10-28-17/h3-10,13-14H,11-12H2,1-2H3,(H,24,27)(H,23,25,26)
• InChIKey: UOIHXHXZFDWNEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.610539
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.2420826
• LogD (pH = 7.4): 4.2434444
• Log P: 4.243462
• Molar Refractivity: 116.1654 cm^3
• Polarizability: 43.22137 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.39
• LOG S: -6.23
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 7