2-phenyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 674320
• Molecular Formular: C18H22N8
• Molecular Mass: 350.42088
• Monoisotopic Mass: 350.19674274
• SMILES: n1c(nc2c(c1NCCCc1nnn[nH]1)CCNCC2)c1ccccc1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCCCc1nnn[nH]1)c1ccccc1
• InChI: InChI=1S/C18H22N8/c1-2-5-13(6-3-1)17-21-15-9-12-19-11-8-14(15)18(22-17)20-10-4-7-16-23-25-26-24-16/h1-3,5-6,19H,4,7-12H2,(H,20,21,22)(H,23,24,25,26)
• InChIKey: MNTHKVFKMKWSBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 2-phenyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 2-phenyl-N-[3-(1H-tetrazol-5-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.109283
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.1853533
• LogD (pH = 7.4): 0.3335328
• Log P: 0.32867837
• Molar Refractivity: 115.0301 cm^3
• Polarizability: 38.057667 Å^3
• Polar Surface Area: 104.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.48
• LOG S: -1.16
• Polar Surface Area: 104.3 Å^2
• Rotatable Bonds: 6