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

• ChemBase ID: 588586
• Molecular Formular: C21H21N5O2S
• Molecular Mass: 407.48874
• Monoisotopic Mass: 407.14159594
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)NCCCc1ccncc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccco1)NCCCc1ccncc1
• InChI: InChI=1S/C21H21N5O2S/c1-14-17-19(24-12-16-5-3-11-28-16)25-13-26-21(17)29-18(14)20(27)23-8-2-4-15-6-9-22-10-7-15/h3,5-7,9-11,13H,2,4,8,12H2,1H3,(H,23,27)(H,24,25,26)
• InChIKey: UIEQEJUMXNGVMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.618511
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9873056
• LogD (pH = 7.4): 3.1036246
• Log P: 3.1053855
• Molar Refractivity: 114.1379 cm^3
• Polarizability: 42.337055 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.88
• LOG S: -5.86
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 8