2-methyl-N-[(4-phenyloxan-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 564895
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(nc(nc2c1CCNCC2)C)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: Cc1nc(NCC2(CCOCC2)c2ccccc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C21H28N4O/c1-16-24-19-8-12-22-11-7-18(19)20(25-16)23-15-21(9-13-26-14-10-21)17-5-3-2-4-6-17/h2-6,22H,7-15H2,1H3,(H,23,24,25)
• InChIKey: ALPODNWDKVLLBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.803478
• LogD (pH = 7.4): 0.4459415
• Log P: 2.5773287
• Molar Refractivity: 106.3754 cm^3
• Polarizability: 39.976765 Å^3
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.67
• LOG S: -3.04
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 4