N2,N2-dimethyl-N4-{2-[(pyridin-3-yl)amino]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 503906
• Molecular Formular: C17H25N7
• Molecular Mass: 327.4273
• Monoisotopic Mass: 327.21714384
• SMILES: n1c(nc2c(c1NCCNc1cnccc1)CCNCC2)N(C)C
• Canonical SMILES: CN(c1nc(NCCNc2cccnc2)c2c(n1)CCNCC2)C
• InChI: InChI=1S/C17H25N7/c1-24(2)17-22-15-6-9-18-8-5-14(15)16(23-17)21-11-10-20-13-4-3-7-19-12-13/h3-4,7,12,18,20H,5-6,8-11H2,1-2H3,(H,21,22,23)
• InChIKey: YPZMYPVAXPBJND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2,N2-dimethyl-N4-{2-[(pyridin-3-yl)amino]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N2,N2-dimethyl-N4-[2-(pyridin-3-ylamino)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~2~,N~2~-dimethyl-N~4~-[2-(pyridin-3-ylamino)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.908295
• LogD (pH = 7.4): -1.2965903
• Log P: 0.87734956
• Molar Refractivity: 100.4649 cm^3
• Polarizability: 36.022835 Å^3
• Polar Surface Area: 78.0 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: 0.75
• LOG S: -1.22
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 6