5-methyl-N-[2-(morpholin-4-yl)ethyl]-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 580867
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: c1(c(c2c(s1)ncnc2NCCN1CCOCC1)C)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCN1CCOCC1)ncn2)N1CCCC1
• InChI: InChI=1S/C18H25N5O2S/c1-13-14-16(19-4-7-22-8-10-25-11-9-22)20-12-21-17(14)26-15(13)18(24)23-5-2-3-6-23/h12H,2-11H2,1H3,(H,19,20,21)
• InChIKey: VZMRUXLFMPDTHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[2-(morpholin-4-yl)ethyl]-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 5-methyl-N-[2-(morpholin-4-yl)ethyl]-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• Synonyms: 5-methyl-N-[2-(4-morpholinyl)ethyl]-6-(1-pyrrolidinylcarbonyl)thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.40124
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.48695722
• LogD (pH = 7.4): 1.4608908
• Log P: 1.5102527
• Molar Refractivity: 104.854 cm^3
• Polarizability: 39.011177 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.81
• LOG S: -2.58
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5