4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine

• ChemBase ID: 582680
• Molecular Formular: C20H30N6
• Molecular Mass: 354.4924
• Monoisotopic Mass: 354.25319499
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCC(CCn2c(ncc2)C)CC1
• Canonical SMILES: Cc1nc(N2CCC(CC2)CCn2ccnc2C)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H30N6/c1-15-23-19-4-9-21-8-3-18(19)20(24-15)26-12-6-17(7-13-26)5-11-25-14-10-22-16(25)2/h10,14,17,21H,3-9,11-13H2,1-2H3
• InChIKey: LBBDMTQRLUETPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine
• IUPAC Traditional name: 1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• Synonyms: 2-methyl-4-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.282859
• LogD (pH = 7.4): -0.19698629
• Log P: 2.180546
• Molar Refractivity: 106.1328 cm^3
• Polarizability: 39.699665 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.71
• LOG S: -1.38
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4