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

• ChemBase ID: 757804
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: c12c(=O)n(c(nc1CCN(Cc1[nH]nc(c1)C)CC2)C)C
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C15H21N5O/c1-10-8-12(18-17-10)9-20-6-4-13-14(5-7-20)16-11(2)19(3)15(13)21/h8H,4-7,9H2,1-3H3,(H,17,18)
• InChIKey: COQLSEDKYRGKGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.609168
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6886826
• LogD (pH = 7.4): -0.9462283
• Log P: -0.35949287
• Molar Refractivity: 83.5959 cm^3
• Polarizability: 30.920822 Å^3
• Polar Surface Area: 64.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.11
• LOG S: -2.51
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2