N1-(pyridin-3-yl)-N3-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}propane-1,3-diamine

• ChemBase ID: 403165
• Molecular Formular: C16H22N6
• Molecular Mass: 298.38608
• Monoisotopic Mass: 298.19059473
• SMILES: c12c(ncnc1CCNCC2)NCCCNc1cnccc1
• Canonical SMILES: C(CNc1cccnc1)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C16H22N6/c1-3-13(11-18-6-1)19-7-2-8-20-16-14-4-9-17-10-5-15(14)21-12-22-16/h1,3,6,11-12,17,19H,2,4-5,7-10H2,(H,20,21,22)
• InChIKey: ZLYREQZGNUFXQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-(pyridin-3-yl)-N3-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}propane-1,3-diamine
• IUPAC Traditional name: N1-(pyridin-3-yl)-N3-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}propane-1,3-diamine
• Synonyms: N-pyridin-3-yl-N'-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)propane-1,3-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.343347
• LogD (pH = 7.4): -1.9397389
• Log P: 0.15047939
• Molar Refractivity: 90.9557 cm^3
• Polarizability: 33.0419 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.25
• LOG S: -0.15
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 6