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

• ChemBase ID: 555904
• Molecular Formular: C26H33N5O3S
• Molecular Mass: 495.63692
• Monoisotopic Mass: 495.23041094
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)N1CCC(N2CCOCC2)CC1
• Canonical SMILES: COc1cccc(c1)CCNc1ncnc2c1c(C)c(s2)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C26H33N5O3S/c1-18-22-24(27-9-6-19-4-3-5-21(16-19)33-2)28-17-29-25(22)35-23(18)26(32)31-10-7-20(8-11-31)30-12-14-34-15-13-30/h3-5,16-17,20H,6-15H2,1-2H3,(H,27,28,29)
• InChIKey: XKVQCOQMQDCMMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.01125
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.1348512
• LogD (pH = 7.4): 2.6985085
• Log P: 2.96808
• Molar Refractivity: 140.5758 cm^3
• Polarizability: 52.86817 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.93
• LOG S: -4.84
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 6