N-[2-(azepan-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 327461
• Molecular Formular: C16H27N5
• Molecular Mass: 289.41908
• Monoisotopic Mass: 289.22664589
• SMILES: c12c(ncnc1CCNCC2)NCCN1CCCCCC1
• Canonical SMILES: C1CCCN(CC1)CCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C16H27N5/c1-2-4-11-21(10-3-1)12-9-18-16-14-5-7-17-8-6-15(14)19-13-20-16/h13,17H,1-12H2,(H,18,19,20)
• InChIKey: UJLUXFPFOFDMBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.900116
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.988217
• LogD (pH = 7.4): -2.2637963
• Log P: 1.3472724
• Molar Refractivity: 88.7265 cm^3
• Polarizability: 33.213364 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.8
• LOG S: -1.84
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 4