3-methanesulfonamido-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]propanamide

• ChemBase ID: 367190
• Molecular Formular: C17H21N5O3S
• Molecular Mass: 375.44534
• Monoisotopic Mass: 375.13651056
• SMILES: S(=O)(=O)(NCCC(=O)NC1c2c(nc(nc2)c2cnccc2)CCC1)C
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)c1cccnc1)CCNS(=O)(=O)C
• InChI: InChI=1S/C17H21N5O3S/c1-26(24,25)20-9-7-16(23)21-14-5-2-6-15-13(14)11-19-17(22-15)12-4-3-8-18-10-12/h3-4,8,10-11,14,20H,2,5-7,9H2,1H3,(H,21,23)
• InChIKey: YPAJLZKQCCDYPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonamido-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]propanamide
• IUPAC Traditional name: 3-methanesulfonamido-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]propanamide
• Synonyms: 3-[(methylsulfonyl)amino]-N-(2-pyridin-3-yl-5,6,7,8-tetrahydroquinazolin-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.219579
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.18484096
• LogD (pH = 7.4): -0.17628825
• Log P: -0.17611697
• Molar Refractivity: 106.7556 cm^3
• Polarizability: 38.39796 Å^3
• Polar Surface Area: 113.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.73
• LOG S: -2.56
• Polar Surface Area: 113.94 Å^2
• Rotatable Bonds: 5