N4-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-methylpyrimidine-2,4-diamine

• ChemBase ID: 822358
• Molecular Formular: C19H29N7
• Molecular Mass: 355.48046
• Monoisotopic Mass: 355.24844396
• SMILES: c12n(nc(c1)CNc1nc(nc(c1)C)N)CCCN(C2)C1CCCCC1
• Canonical SMILES: Cc1cc(NCc2nn3c(c2)CN(CCC3)C2CCCCC2)nc(n1)N
• InChI: InChI=1S/C19H29N7/c1-14-10-18(23-19(20)22-14)21-12-15-11-17-13-25(8-5-9-26(17)24-15)16-6-3-2-4-7-16/h10-11,16H,2-9,12-13H2,1H3,(H3,20,21,22,23)
• InChIKey: GGBOSGQYBOHXRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-methylpyrimidine-2,4-diamine
• Synonyms: N~4~-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-6-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.013746
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.56027
• LogD (pH = 7.4): 0.31016445
• Log P: 1.8811096
• Molar Refractivity: 117.7921 cm^3
• Polarizability: 39.220287 Å^3
• Polar Surface Area: 84.89 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: 2.62
• LOG S: -3.02
• Polar Surface Area: 84.89 Å^2
• Rotatable Bonds: 4