1-methanesulfonyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]piperidin-4-amine

• ChemBase ID: 862755
• Molecular Formular: C17H28N4O2S
• Molecular Mass: 352.49482
• Monoisotopic Mass: 352.19329716
• SMILES: S(=O)(=O)(N1CCC(CC1)NCCc1nc2c(c(n1)C)CCCC2)C
• Canonical SMILES: Cc1nc(CCNC2CCN(CC2)S(=O)(=O)C)nc2c1CCCC2
• InChI: InChI=1S/C17H28N4O2S/c1-13-15-5-3-4-6-16(15)20-17(19-13)7-10-18-14-8-11-21(12-9-14)24(2,22)23/h14,18H,3-12H2,1-2H3
• InChIKey: GJPRNWHGUKPHPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]piperidin-4-amine
• IUPAC Traditional name: 1-methanesulfonyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]piperidin-4-amine
• Synonyms: 1-(methylsulfonyl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6034424
• LogD (pH = 7.4): -1.5478116
• Log P: 0.7039435
• Molar Refractivity: 95.1536 cm^3
• Polarizability: 37.563755 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.86
• LOG S: -2.35
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4