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

• ChemBase ID: 548215
• Molecular Formular: C15H25N5O
• Molecular Mass: 291.3919
• Monoisotopic Mass: 291.20591045
• SMILES: c1([nH]c(=O)c2c(n1)CCNCC2)N(CC1N(CCC1)C)C
• Canonical SMILES: CN1CCCC1CN(c1nc2CCNCCc2c(=O)[nH]1)C
• InChI: InChI=1S/C15H25N5O/c1-19-9-3-4-11(19)10-20(2)15-17-13-6-8-16-7-5-12(13)14(21)18-15/h11,16H,3-10H2,1-2H3,(H,17,18,21)
• InChIKey: FUBRJXGXUIWQBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.595421
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -6.816787
• LogD (pH = 7.4): -4.01237
• Log P: -1.166894
• Molar Refractivity: 84.7339 cm^3
• Polarizability: 32.05623 Å^3
• Polar Surface Area: 59.97 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: 0.28
• LOG S: -2.87
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 3