2-methyl-4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine

• ChemBase ID: 419676
• Molecular Formular: C15H20N6
• Molecular Mass: 284.3595
• Monoisotopic Mass: 284.17494467
• SMILES: c1(N2Cc3c([nH]nc3)CC2)c2c(nc(n1)C)CCNCC2
• Canonical SMILES: Cc1nc(N2CCc3c(C2)cn[nH]3)c2c(n1)CCNCC2
• InChI: InChI=1S/C15H20N6/c1-10-18-14-3-6-16-5-2-12(14)15(19-10)21-7-4-13-11(9-21)8-17-20-13/h8,16H,2-7,9H2,1H3,(H,17,20)
• InChIKey: RCAYPKHGKMMNMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine
• IUPAC Traditional name: 2-methyl-4-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine
• Synonyms: 2-methyl-4-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.017575
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.326405
• LogD (pH = 7.4): -1.0958823
• Log P: 1.0285568
• Molar Refractivity: 84.4211 cm^3
• Polarizability: 30.56545 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.88
• LOG S: -1.01
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 1