N-{2-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl}-N-methylmethanesulfonamide

• ChemBase ID: 600356
• Molecular Formular: C12H21N5O2S
• Molecular Mass: 299.39244
• Monoisotopic Mass: 299.14159594
• SMILES: S(=O)(=O)(N(CCNc1nc(nc2c1CCCC2)N)C)C
• Canonical SMILES: Nc1nc(NCCN(S(=O)(=O)C)C)c2c(n1)CCCC2
• InChI: InChI=1S/C12H21N5O2S/c1-17(20(2,18)19)8-7-14-11-9-5-3-4-6-10(9)15-12(13)16-11/h3-8H2,1-2H3,(H3,13,14,15,16)
• InChIKey: AZKMTHWUVKASAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl}-N-methylmethanesulfonamide
• IUPAC Traditional name: N-{2-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl}-N-methylmethanesulfonamide
• Synonyms: N-{2-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl}-N-methylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.716154
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6966063
• LogD (pH = 7.4): -0.3958235
• Log P: 0.03357902
• Molar Refractivity: 80.8257 cm^3
• Polarizability: 30.04122 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.95
• LOG S: -2.01
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4