N4-({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 822308
• Molecular Formular: C18H23N7
• Molecular Mass: 337.42212
• Monoisotopic Mass: 337.20149377
• SMILES: c12n(c(cc(c2)C)C)cc(n1)CNc1nc(nc2c1CCNCC2)N
• Canonical SMILES: Cc1cc(C)n2c(c1)nc(c2)CNc1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C18H23N7/c1-11-7-12(2)25-10-13(22-16(25)8-11)9-21-17-14-3-5-20-6-4-15(14)23-18(19)24-17/h7-8,10,20H,3-6,9H2,1-2H3,(H3,19,21,23,24)
• InChIKey: PWTPYYXUFQVXNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N4-({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~4~-[(5,7-dimethylimidazo[1,2-a]pyridin-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.530632
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.0504386
• LogD (pH = 7.4): -1.0052595
• Log P: 1.1887845
• Molar Refractivity: 102.7705 cm^3
• Polarizability: 36.74031 Å^3
• Polar Surface Area: 93.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.83
• LOG S: -2.21
• Polar Surface Area: 93.16 Å^2
• Rotatable Bonds: 3