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

• ChemBase ID: 332134
• Molecular Formular: C20H31N5O
• Molecular Mass: 357.49304
• Monoisotopic Mass: 357.25286064
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)N1CC(CN2C(=O)CCC2)CCC1
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2N1CCCC(C1)CN1CCCC1=O)C
• InChI: InChI=1S/C20H31N5O/c1-15-21-18-8-12-23(2)11-7-17(18)20(22-15)25-10-3-5-16(14-25)13-24-9-4-6-19(24)26/h16H,3-14H2,1-2H3
• InChIKey: ZPSXCGYLFHRNEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.92882276
• LogD (pH = 7.4): 0.90497315
• Log P: 1.6991534
• Molar Refractivity: 105.4551 cm^3
• Polarizability: 39.45605 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.49
• LOG S: -3.08
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3