N-[1-(pyridin-3-yl)pentyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 844347
• Molecular Formular: C18H25N5
• Molecular Mass: 311.4246
• Monoisotopic Mass: 311.21099583
• SMILES: c1(c2c(ncn1)CCNCC2)NC(c1cnccc1)CCCC
• Canonical SMILES: CCCCC(c1cccnc1)Nc1ncnc2c1CCNCC2
• InChI: InChI=1S/C18H25N5/c1-2-3-6-16(14-5-4-9-20-12-14)23-18-15-7-10-19-11-8-17(15)21-13-22-18/h4-5,9,12-13,16,19H,2-3,6-8,10-11H2,1H3,(H,21,22,23)
• InChIKey: LTBJWVWKTTZTRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.381802
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8830119
• LogD (pH = 7.4): 0.2858993
• Log P: 2.3687284
• Molar Refractivity: 94.5649 cm^3
• Polarizability: 35.58532 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.11
• LOG S: -0.96
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 6