2-(ethoxymethyl)-4-{octahydropyrrolo[1,2-a]piperazin-2-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine

• ChemBase ID: 649220
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: c1(N2CC3N(CC2)CCC3)c2c(nc(n1)COCC)CCNCC2
• Canonical SMILES: CCOCc1nc2CCNCCc2c(n1)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C18H29N5O/c1-2-24-13-17-20-16-6-8-19-7-5-15(16)18(21-17)23-11-10-22-9-3-4-14(22)12-23/h14,19H,2-13H2,1H3
• InChIKey: CFFOFVKPDHZWPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethoxymethyl)-4-{octahydropyrrolo[1,2-a]piperazin-2-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine
• IUPAC Traditional name: 2-(ethoxymethyl)-4-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine
• Synonyms: 2-(ethoxymethyl)-4-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-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): -4.7342043
• LogD (pH = 7.4): -1.8054276
• Log P: 1.6726452
• Molar Refractivity: 97.2869 cm^3
• Polarizability: 36.855053 Å^3
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.92
• LOG S: -1.4
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 4