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

• ChemBase ID: 576657
• Molecular Formular: C22H24N4OS
• Molecular Mass: 392.51716
• Monoisotopic Mass: 392.16708241
• SMILES: c1(c(c2c(s1)ncnc2NC1c2c(CCC1)cccc2)C)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NC1CCCc2c1cccc2)N1CCCC1
• InChI: InChI=1S/C22H24N4OS/c1-14-18-20(25-17-10-6-8-15-7-2-3-9-16(15)17)23-13-24-21(18)28-19(14)22(27)26-11-4-5-12-26/h2-3,7,9,13,17H,4-6,8,10-12H2,1H3,(H,23,24,25)
• InChIKey: FTJBIOTWPAXJSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.738256
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4220366
• LogD (pH = 7.4): 4.423358
• Log P: 4.4233747
• Molar Refractivity: 114.5548 cm^3
• Polarizability: 42.589523 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.02
• LOG S: -5.78
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3