1-(piperidin-1-yl)-2-(4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)ethan-1-one

• ChemBase ID: 398564
• Molecular Formular: C19H30N6O
• Molecular Mass: 358.4811
• Monoisotopic Mass: 358.24810961
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCN(CC(=O)N2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCCCC1)CN1CCN(CC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C19H30N6O/c26-18(24-8-2-1-3-9-24)14-23-10-12-25(13-11-23)19-16-4-6-20-7-5-17(16)21-15-22-19/h15,20H,1-14H2
• InChIKey: VIBWZCJZXYTFMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-1-yl)-2-(4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(piperidin-1-yl)-2-(4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)ethanone
• Synonyms: 4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-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): -3.4473305
• LogD (pH = 7.4): -1.6177543
• Log P: 0.48483735
• Molar Refractivity: 104.0915 cm^3
• Polarizability: 39.220688 Å^3
• Polar Surface Area: 64.6 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: 0.51
• LOG S: -2.25
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 3