3-[(7-methanesulfonyl-4-methylquinazolin-2-yl)(methyl)amino]propane-1,2-diol

• ChemBase ID: 546200
• Molecular Formular: C14H19N3O4S
• Molecular Mass: 325.38336
• Monoisotopic Mass: 325.1096271
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(c1nc2cc(ccc2c(n1)C)S(=O)(=O)C)C)O
• InChI: InChI=1S/C14H19N3O4S/c1-9-12-5-4-11(22(3,20)21)6-13(12)16-14(15-9)17(2)7-10(19)8-18/h4-6,10,18-19H,7-8H2,1-3H3
• InChIKey: CIVFBDZGFOXCQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(7-methanesulfonyl-4-methylquinazolin-2-yl)(methyl)amino]propane-1,2-diol
• IUPAC Traditional name: 3-[(7-methanesulfonyl-4-methylquinazolin-2-yl)(methyl)amino]propane-1,2-diol
• Synonyms: 3-{methyl[4-methyl-7-(methylsulfonyl)quinazolin-2-yl]amino}propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.982739
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.13701034
• LogD (pH = 7.4): -0.13686776
• Log P: -0.13686582
• Molar Refractivity: 84.025 cm^3
• Polarizability: 33.564465 Å^3
• Polar Surface Area: 103.62 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: -0.9
• LOG S: -0.8
• Polar Surface Area: 103.62 Å^2
• Rotatable Bonds: 5