6-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase ID: 561042
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCNc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C21H29N5O/c1-16-23-19-15-27-20-7-4-3-6-17(20)14-18(19)21(24-16)22-8-5-9-26-12-10-25(2)11-13-26/h3-4,6-7H,5,8-15H2,1-2H3,(H,22,23,24)
• InChIKey: YSDJXNNZPGVAJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• IUPAC Traditional name: 6-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• Synonyms: 2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.895462
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.54522383
• LogD (pH = 7.4): 1.3051472
• Log P: 2.4367828
• Molar Refractivity: 111.0214 cm^3
• Polarizability: 41.640568 Å^3
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.0
• LOG S: -3.69
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 5