N4-[3-(1H-1,3-benzodiazol-2-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 758435
• Molecular Formular: C18H23N7
• Molecular Mass: 337.42212
• Monoisotopic Mass: 337.20149377
• SMILES: n1c(c2c(nc1N)CCNCC2)NCCCc1nc2c([nH]1)cccc2
• Canonical SMILES: Nc1nc(NCCCc2nc3c([nH]2)cccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H23N7/c19-18-24-13-8-11-20-10-7-12(13)17(25-18)21-9-3-6-16-22-14-4-1-2-5-15(14)23-16/h1-2,4-5,20H,3,6-11H2,(H,22,23)(H3,19,21,24,25)
• InChIKey: YKJMCYGMFQDHOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[3-(1H-1,3-benzodiazol-2-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N4-[3-(1H-1,3-benzodiazol-2-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~4~-[3-(1H-benzimidazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.543429
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.895743
• LogD (pH = 7.4): -0.71095324
• Log P: 1.4931248
• Molar Refractivity: 100.9153 cm^3
• Polarizability: 38.18025 Å^3
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.9
• LOG S: -2.27
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 5