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

• ChemBase ID: 562287
• Molecular Formular: C16H20ClN5O
• Molecular Mass: 333.8159
• Monoisotopic Mass: 333.13563797
• SMILES: n1c(c2c(nc1N)CCNCC2)NCCOc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)OCCNc1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C16H20ClN5O/c17-11-1-3-12(4-2-11)23-10-9-20-15-13-5-7-19-8-6-14(13)21-16(18)22-15/h1-4,19H,5-10H2,(H3,18,20,21,22)
• InChIKey: HCWGJYBVNSJRGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.598019
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.5602545
• LogD (pH = 7.4): -0.047536783
• Log P: 2.1316473
• Molar Refractivity: 93.9678 cm^3
• Polarizability: 34.650654 Å^3
• Polar Surface Area: 85.09 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: 2.65
• LOG S: -2.89
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 5