7-methanesulfonyl-4-methyl-2-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidin-1-yl]quinazoline

• ChemBase ID: 586995
• Molecular Formular: C25H28N4O3S
• Molecular Mass: 464.57982
• Monoisotopic Mass: 464.18821178
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C25H28N4O3S/c1-17-22-8-7-21(33(2,31)32)15-23(22)27-25(26-17)28-12-10-19(11-13-28)24(30)29-14-9-18-5-3-4-6-20(18)16-29/h3-8,15,19H,9-14,16H2,1-2H3
• InChIKey: AOBGZLPELGXJMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methanesulfonyl-4-methyl-2-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidin-1-yl]quinazoline
• IUPAC Traditional name: 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-7-methanesulfonyl-4-methylquinazoline
• Synonyms: 2-[4-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-piperidinyl]-4-methyl-7-(methylsulfonyl)quinazoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.672232
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.6613107
• LogD (pH = 7.4): 2.661451
• Log P: 2.661453
• Molar Refractivity: 129.6899 cm^3
• Polarizability: 50.846375 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.82
• LOG S: -4.91
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2