1'-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}spiro[indene-1,4'-piperidine]

• ChemBase ID: 444120
• Molecular Formular: C22H26N4
• Molecular Mass: 346.46864
• Monoisotopic Mass: 346.21574685
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: Cc1nc(N2CCC3(CC2)C=Cc2c3cccc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C22H26N4/c1-16-24-20-8-13-23-12-7-18(20)21(25-16)26-14-10-22(11-15-26)9-6-17-4-2-3-5-19(17)22/h2-6,9,23H,7-8,10-15H2,1H3
• InChIKey: FGUBOOZAWFRLQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}spiro[indene-1,4'-piperidine]
• IUPAC Traditional name: 1'-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}spiro[indene-1,4'-piperidine]
• Synonyms: 1'-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)spiro[indene-1,4'-piperidine]

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4456564
• LogD (pH = 7.4): 1.6813866
• Log P: 3.8072138
• Molar Refractivity: 108.4399 cm^3
• Polarizability: 40.323597 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.64
• LOG S: -3.82
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1