(5S)-5-[2-amino-4-(1,2,3,6-tetrahydropyridin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]pyrrolidin-2-one

• ChemBase ID: 786052
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: c1(nc(nc2c1CCN(C(=O)[C@H]1NC(=O)CC1)CC2)N)N1CC=CCC1
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)N1CCc2c(CC1)nc(nc2N1CCC=CC1)N
• InChI: InChI=1S/C18H24N6O2/c19-18-21-13-7-11-24(17(26)14-4-5-15(25)20-14)10-6-12(13)16(22-18)23-8-2-1-3-9-23/h1-2,14H,3-11H2,(H,20,25)(H2,19,21,22)/t14-/m0/s1
• InChIKey: WKCCOWKVIRKQHR-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-[2-amino-4-(1,2,3,6-tetrahydropyridin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]pyrrolidin-2-one
• IUPAC Traditional name: (5S)-5-[2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]pyrrolidin-2-one
• Synonyms: (5S)-5-{[2-amino-4-(3,6-dihydropyridin-1(2H)-yl)-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]carbonyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.02365
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9204924
• LogD (pH = 7.4): 0.051063884
• Log P: 0.1067891
• Molar Refractivity: 100.9602 cm^3
• Polarizability: 36.626102 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.18
• LOG S: -2.1
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 2