N4-[3-(pyridin-2-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 497737
• Molecular Formular: C16H22N6
• Molecular Mass: 298.38608
• Monoisotopic Mass: 298.19059473
• SMILES: n1c(c2c(nc1N)CCNCC2)NCCCc1ncccc1
• Canonical SMILES: Nc1nc(NCCCc2ccccn2)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H22N6/c17-16-21-14-7-11-18-10-6-13(14)15(22-16)20-9-3-5-12-4-1-2-8-19-12/h1-2,4,8,18H,3,5-7,9-11H2,(H3,17,20,21,22)
• InChIKey: WQAVAUIJPYQKRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[3-(pyridin-2-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N4-[3-(pyridin-2-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~4~-(3-pyridin-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.601036
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.0330567
• LogD (pH = 7.4): -1.1890787
• Log P: 0.99749964
• Molar Refractivity: 89.9987 cm^3
• Polarizability: 32.963737 Å^3
• Polar Surface Area: 88.75 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: 1.31
• LOG S: -0.19
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 5