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

• ChemBase ID: 539948
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: c12c(ncnc1CCNCC2)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-2-4-16(5-3-1)20(8-12-25-13-9-20)14-22-19-17-6-10-21-11-7-18(17)23-15-24-19/h1-5,15,21H,6-14H2,(H,22,23,24)
• InChIKey: KGBFJWHKDMPVPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-phenyloxan-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[(4-phenyloxan-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 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): -1.2171315
• LogD (pH = 7.4): -0.116348125
• Log P: 1.9672848
• Molar Refractivity: 101.751 cm^3
• Polarizability: 38.211273 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: 2.13
• LOG S: -2.48
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 4