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

• ChemBase ID: 397060
• Molecular Formular: C22H24N4O2S
• Molecular Mass: 408.51656
• Monoisotopic Mass: 408.16199703
• SMILES: c1(c(c2c(s1)ncnc2NC1c2c(CCC1)cccc2)C)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NC1CCCc2c1cccc2)N1CCOCC1
• InChI: InChI=1S/C22H24N4O2S/c1-14-18-20(25-17-8-4-6-15-5-2-3-7-16(15)17)23-13-24-21(18)29-19(14)22(27)26-9-11-28-12-10-26/h2-3,5,7,13,17H,4,6,8-12H2,1H3,(H,23,24,25)
• InChIKey: KPZMBHXXQKOCTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.738062
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.797741
• LogD (pH = 7.4): 3.7990599
• Log P: 3.7990768
• Molar Refractivity: 116.0883 cm^3
• Polarizability: 43.29139 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.55
• LOG S: -5.21
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 3