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

• ChemBase ID: 855223
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: n1c(c2c(nc1N)CCNCC2)NCCCOc1ccccc1
• Canonical SMILES: Nc1nc(NCCCOc2ccccc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H23N5O/c18-17-21-15-8-11-19-10-7-14(15)16(22-17)20-9-4-12-23-13-5-2-1-3-6-13/h1-3,5-6,19H,4,7-12H2,(H3,18,20,21,22)
• InChIKey: JQPBUCFRRFCQHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.60094
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.1175733
• LogD (pH = 7.4): -0.59268385
• Log P: 1.5875624
• Molar Refractivity: 94.0284 cm^3
• Polarizability: 34.61618 Å^3
• Polar Surface Area: 85.09 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: 2.37
• LOG S: -2.5
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 6