2-(2-aminopyrimidin-5-yl)-N-cycloheptyl-N,8-dimethylquinoline-4-carboxamide

• ChemBase ID: 706941
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: c1(C(=O)N(C2CCCCCC2)C)c2c(nc(c1)c1cnc(nc1)N)c(ccc2)C
• Canonical SMILES: Nc1ncc(cn1)c1cc(C(=O)N(C2CCCCCC2)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C23H27N5O/c1-15-8-7-11-18-19(22(29)28(2)17-9-5-3-4-6-10-17)12-20(27-21(15)18)16-13-25-23(24)26-14-16/h7-8,11-14,17H,3-6,9-10H2,1-2H3,(H2,24,25,26)
• InChIKey: KAHDCYYRNJORRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminopyrimidin-5-yl)-N-cycloheptyl-N,8-dimethylquinoline-4-carboxamide
• IUPAC Traditional name: 2-(2-aminopyrimidin-5-yl)-N-cycloheptyl-N,8-dimethylquinoline-4-carboxamide
• Synonyms: 2-(2-aminopyrimidin-5-yl)-N-cycloheptyl-N,8-dimethylquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.308306
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.1448193
• LogD (pH = 7.4): 4.1455693
• Log P: 4.145579
• Molar Refractivity: 115.5824 cm^3
• Polarizability: 45.894073 Å^3
• Polar Surface Area: 85.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.72
• LOG S: -5.22
• Polar Surface Area: 85.0 Å^2
• Rotatable Bonds: 3