N1-(pyridin-3-yl)-N2-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}ethane-1,2-diamine

• ChemBase ID: 485971
• Molecular Formular: C15H20N6
• Molecular Mass: 284.3595
• Monoisotopic Mass: 284.17494467
• SMILES: c12c(ncnc1CCNCC2)NCCNc1cnccc1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCCNc1cccnc1
• InChI: InChI=1S/C15H20N6/c1-2-12(10-17-5-1)18-8-9-19-15-13-3-6-16-7-4-14(13)20-11-21-15/h1-2,5,10-11,16,18H,3-4,6-9H2,(H,19,20,21)
• InChIKey: PSHPJLHLGYESAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-(pyridin-3-yl)-N2-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}ethane-1,2-diamine
• IUPAC Traditional name: N1-(pyridin-3-yl)-N2-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}ethane-1,2-diamine
• Synonyms: N-pyridin-3-yl-N'-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.890388
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.3704002
• LogD (pH = 7.4): -1.998407
• Log P: 0.09051965
• Molar Refractivity: 86.0903 cm^3
• Polarizability: 31.200504 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.65
• LOG S: 0.29
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 5