6-[4-(1,2,3,6-tetrahydropyridin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-9H-purine

• ChemBase ID: 551909
• Molecular Formular: C18H20N8
• Molecular Mass: 348.405
• Monoisotopic Mass: 348.18109268
• SMILES: c12c(N3CCc4c(N5CC=CCC5)ncnc4CC3)ncnc1[nH]cn2
• Canonical SMILES: C1=CCN(CC1)c1ncnc2c1CCN(CC2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H20N8/c1-2-6-25(7-3-1)17-13-4-8-26(9-5-14(13)19-10-23-17)18-15-16(21-11-20-15)22-12-24-18/h1-2,10-12H,3-9H2,(H,20,21,22,24)
• InChIKey: DLUACPCCMQZYFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(1,2,3,6-tetrahydropyridin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-9H-purine
• IUPAC Traditional name: 6-[4-(3,6-dihydro-2H-pyridin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-9H-purine
• Synonyms: 4-(3,6-dihydropyridin-1(2H)-yl)-7-(9H-purin-6-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.844113
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.5888096
• LogD (pH = 7.4): 1.9000337
• Log P: 1.9121463
• Molar Refractivity: 102.9379 cm^3
• Polarizability: 37.00387 Å^3
• Polar Surface Area: 86.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.04
• LOG S: -3.48
• Polar Surface Area: 86.72 Å^2
• Rotatable Bonds: 2