7-methanesulfonyl-4-methyl-2-[2-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)pyrrolidin-1-yl]quinazoline

• ChemBase ID: 621056
• Molecular Formular: C26H28N4O3S
• Molecular Mass: 476.59052
• Monoisotopic Mass: 476.18821178
• SMILES: c1(N2C(C(=O)N3CC=C(CC3)c3ccccc3)CCC2)nc2c(c(n1)C)ccc(S(=O)(=O)C)c2
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C26H28N4O3S/c1-18-22-11-10-21(34(2,32)33)17-23(22)28-26(27-18)30-14-6-9-24(30)25(31)29-15-12-20(13-16-29)19-7-4-3-5-8-19/h3-5,7-8,10-12,17,24H,6,9,13-16H2,1-2H3
• InChIKey: ZFUUSPGPMDPLHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methanesulfonyl-4-methyl-2-[2-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)pyrrolidin-1-yl]quinazoline
• IUPAC Traditional name: 7-methanesulfonyl-4-methyl-2-[2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyrrolidin-1-yl]quinazoline
• Synonyms: 4-methyl-7-(methylsulfonyl)-2-{2-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)carbonyl]-1-pyrrolidinyl}quinazoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.899475
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0798624
• LogD (pH = 7.4): 3.0799668
• Log P: 3.0799682
• Molar Refractivity: 134.2383 cm^3
• Polarizability: 52.525375 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.41
• LOG S: -5.21
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3