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

• ChemBase ID: 466576
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: n1c(c2c(nc1N(C)C)CCNCC2)N1CC(OCC1)c1ccccc1
• Canonical SMILES: CN(c1nc(N2CCOC(C2)c2ccccc2)c2c(n1)CCNCC2)C
• InChI: InChI=1S/C20H27N5O/c1-24(2)20-22-17-9-11-21-10-8-16(17)19(23-20)25-12-13-26-18(14-25)15-6-4-3-5-7-15/h3-7,18,21H,8-14H2,1-2H3
• InChIKey: FNZRDZLKTBEPEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.41500634
• LogD (pH = 7.4): 0.8609759
• Log P: 3.0215285
• Molar Refractivity: 105.9311 cm^3
• Polarizability: 39.42121 Å^3
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -2.97
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 3