N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 320659
• Molecular Formular: C17H20N6
• Molecular Mass: 308.3809
• Monoisotopic Mass: 308.17494467
• SMILES: c12n(cc(n1)CNc1c3c(ncn1)CCNCC3)cccc2C
• Canonical SMILES: Cc1cccn2c1nc(c2)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C17H20N6/c1-12-3-2-8-23-10-13(22-17(12)23)9-19-16-14-4-6-18-7-5-15(14)20-11-21-16/h2-3,8,10-11,18H,4-7,9H2,1H3,(H,19,20,21)
• InChIKey: LFHFJFFDFYLNMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.083855
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.748317
• LogD (pH = 7.4): -0.96749026
• Log P: 1.139363
• Molar Refractivity: 92.9744 cm^3
• Polarizability: 33.835068 Å^3
• Polar Surface Area: 67.14 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: 1.25
• LOG S: -1.51
• Polar Surface Area: 67.14 Å^2
• Rotatable Bonds: 3