N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 544536
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: c1(nc(nc2c1CCNCC2)C)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNc1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C20H26N4O/c1-13-23-18-7-9-21-8-6-17(18)20(24-13)22-12-16-10-14-4-3-5-15(14)11-19(16)25-2/h10-11,21H,3-9,12H2,1-2H3,(H,22,23,24)
• InChIKey: WQUYTBHTHCAMFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.489874
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2519597
• LogD (pH = 7.4): 0.9923916
• Log P: 3.1226892
• Molar Refractivity: 102.5458 cm^3
• Polarizability: 38.035778 Å^3
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.24
• LOG S: -3.43
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 4