N,N-diethyl-4-[(furan-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 675456
• Molecular Formular: C17H20N4O2S
• Molecular Mass: 344.4313
• Monoisotopic Mass: 344.1306969
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccco1)CC
• InChI: InChI=1S/C17H20N4O2S/c1-4-21(5-2)17(22)14-11(3)13-15(19-10-20-16(13)24-14)18-9-12-7-6-8-23-12/h6-8,10H,4-5,9H2,1-3H3,(H,18,19,20)
• InChIKey: KCQDBQCZOXRFBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.228025
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8012872
• LogD (pH = 7.4): 2.8026297
• Log P: 2.8026469
• Molar Refractivity: 96.7201 cm^3
• Polarizability: 35.49387 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.64
• LOG S: -3.86
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4