4-[1-(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)ethyl]morpholine

• ChemBase ID: 506795
• Molecular Formular: C19H31N5O
• Molecular Mass: 345.48234
• Monoisotopic Mass: 345.25286064
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C19H31N5O/c1-15(23-10-12-25-13-11-23)16-4-8-24(9-5-16)19-17-2-6-20-7-3-18(17)21-14-22-19/h14-16,20H,2-13H2,1H3
• InChIKey: GXCANYVFZQFSIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)ethyl]morpholine
• IUPAC Traditional name: 4-[1-(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)ethyl]morpholine
• Synonyms: 4-[4-(1-morpholin-4-ylethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.582061
• LogD (pH = 7.4): -1.7107723
• Log P: 1.3544402
• Molar Refractivity: 101.9616 cm^3
• Polarizability: 38.699497 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: 5
• H Donor: 1
• Log P: 0.26
• LOG S: -0.93
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 3