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

• ChemBase ID: 723765
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: n1c(c2c(nc1N)CCNCC2)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: Nc1nc(NCC2(CCOCC2)c2ccccc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H27N5O/c21-19-24-17-7-11-22-10-6-16(17)18(25-19)23-14-20(8-12-26-13-9-20)15-4-2-1-3-5-15/h1-5,22H,6-14H2,(H3,21,23,24,25)
• InChIKey: VWJFWFOYHQLFTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.599886
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.8831995
• LogD (pH = 7.4): -0.3627152
• Log P: 1.8171449
• Molar Refractivity: 106.3974 cm^3
• Polarizability: 39.34814 Å^3
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.24
• LOG S: -2.68
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 4