(3S)-N,N-dimethyl-1-[2-(phenylamino)pyrimidine-5-carbonyl]azepan-3-amine

• ChemBase ID: 370482
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C19H25N5O/c1-23(2)17-10-6-7-11-24(14-17)18(25)15-12-20-19(21-13-15)22-16-8-4-3-5-9-16/h3-5,8-9,12-13,17H,6-7,10-11,14H2,1-2H3,(H,20,21,22)/t17-/m0/s1
• InChIKey: NRTVZCDKSAXLTE-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N,N-dimethyl-1-[2-(phenylamino)pyrimidine-5-carbonyl]azepan-3-amine
• IUPAC Traditional name: (3S)-N,N-dimethyl-1-[2-(phenylamino)pyrimidine-5-carbonyl]azepan-3-amine
• Synonyms: (3S)-1-[(2-anilinopyrimidin-5-yl)carbonyl]-N,N-dimethylazepan-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.811482
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8052032
• LogD (pH = 7.4): 0.7886791
• Log P: 2.3952174
• Molar Refractivity: 99.8576 cm^3
• Polarizability: 37.634987 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.92
• LOG S: -2.46
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4