2-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidine-1-carbonyl]-4H-chromen-4-one

• ChemBase ID: 323598
• Molecular Formular: C26H30N4O4S
• Molecular Mass: 494.6058
• Monoisotopic Mass: 494.19877646
• SMILES: c1(C(=O)N2CC(c3nc(ncc3C)SCCN3CCOCC3)CCC2)cc(=O)c2c(o1)cccc2
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)C(=O)c1cc(=O)c2c(o1)cccc2)SCCN1CCOCC1
• InChI: InChI=1S/C26H30N4O4S/c1-18-16-27-26(35-14-11-29-9-12-33-13-10-29)28-24(18)19-5-4-8-30(17-19)25(32)23-15-21(31)20-6-2-3-7-22(20)34-23/h2-3,6-7,15-16,19H,4-5,8-14,17H2,1H3
• InChIKey: ZZYMNFXYOUDDEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidine-1-carbonyl]-4H-chromen-4-one
• IUPAC Traditional name: 2-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidine-1-carbonyl]chromen-4-one
• Synonyms: 2-{[3-(5-methyl-2-{[2-(4-morpholinyl)ethyl]thio}-4-pyrimidinyl)-1-piperidinyl]carbonyl}-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.108272
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.1950352
• LogD (pH = 7.4): 2.9081357
• Log P: 2.9318693
• Molar Refractivity: 138.1499 cm^3
• Polarizability: 52.337467 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.9
• LOG S: -4.21
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 6