1-[(1-{2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-3-yl)methyl]pyrrolidin-2-one

• ChemBase ID: 705399
• Molecular Formular: C18H28N6O
• Molecular Mass: 344.45452
• Monoisotopic Mass: 344.23245955
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CC(CN2C(=O)CCC2)CCC1
• Canonical SMILES: O=C1CCCN1CC1CCCN(C1)c1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C18H28N6O/c19-18-21-15-6-8-20-7-5-14(15)17(22-18)24-10-1-3-13(12-24)11-23-9-2-4-16(23)25/h13,20H,1-12H2,(H2,19,21,22)
• InChIKey: JVYJRTQSXYRABW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-{2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-3-yl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[(1-{2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-3-yl)methyl]pyrrolidin-2-one
• Synonyms: 1-{[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-3-yl]methyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.577488
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1268363
• LogD (pH = 7.4): -1.6702162
• Log P: 0.5016798
• Molar Refractivity: 100.1824 cm^3
• Polarizability: 37.0001 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.07
• LOG S: -2.96
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 3