(3S)-3-{[5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)pyrimidin-2-yl]amino}azepan-2-one

• ChemBase ID: 516152
• Molecular Formular: C22H24N6O
• Molecular Mass: 388.46556
• Monoisotopic Mass: 388.20115942
• SMILES: c1(c(cnc(n1)N[C@@H]1C(=O)NCCCC1)c1cnc(N)cc1)c1ccc(cc1)C
• Canonical SMILES: O=C1NCCCC[C@@H]1Nc1ncc(c(n1)c1ccc(cc1)C)c1ccc(nc1)N
• InChI: InChI=1S/C22H24N6O/c1-14-5-7-15(8-6-14)20-17(16-9-10-19(23)25-12-16)13-26-22(28-20)27-18-4-2-3-11-24-21(18)29/h5-10,12-13,18H,2-4,11H2,1H3,(H2,23,25)(H,24,29)(H,26,27,28)/t18-/m0/s1
• InChIKey: YZKNNDGVHXUMRG-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)pyrimidin-2-yl]amino}azepan-2-one
• IUPAC Traditional name: (3S)-3-{[5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)pyrimidin-2-yl]amino}azepan-2-one
• Synonyms: (3S)-3-{[5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)pyrimidin-2-yl]amino}azepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.190573
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.2061558
• LogD (pH = 7.4): 2.8760483
• Log P: 2.8999205
• Molar Refractivity: 115.3515 cm^3
• Polarizability: 45.14093 Å^3
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.75
• LOG S: -4.38
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 4