N,N-dimethyl-1-[2-(phenylamino)pyrimidine-5-carbonyl]azepan-4-amine

• ChemBase ID: 499089
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: C(=O)(N1CCC(N(C)C)CCC1)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C19H25N5O/c1-23(2)17-9-6-11-24(12-10-17)18(25)15-13-20-19(21-14-15)22-16-7-4-3-5-8-16/h3-5,7-8,13-14,17H,6,9-12H2,1-2H3,(H,20,21,22)
• InChIKey: MIBJOYKHEBCQMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-[2-(phenylamino)pyrimidine-5-carbonyl]azepan-4-amine
• IUPAC Traditional name: N,N-dimethyl-1-[2-(phenylamino)pyrimidine-5-carbonyl]azepan-4-amine
• Synonyms: 1-[(2-anilino-5-pyrimidinyl)carbonyl]-N,N-dimethyl-4-azepanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.812848
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4261675
• LogD (pH = 7.4): -0.35426104
• Log P: 2.0106084
• Molar Refractivity: 100.122 cm^3
• Polarizability: 37.635 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: 0.74
• LOG S: -2.31
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4