N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase ID: 710218
• Molecular Formular: C21H30N6
• Molecular Mass: 366.5031
• Monoisotopic Mass: 366.25319499
• SMILES: c12n(nc(c1)CNc1c3c(ncn1)CCC3)CCCN(C2)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)N1CCCn2c(C1)cc(n2)CNc1ncnc2c1CCC2
• InChI: InChI=1S/C21H30N6/c1-2-6-17(7-3-1)26-10-5-11-27-18(14-26)12-16(25-27)13-22-21-19-8-4-9-20(19)23-15-24-21/h12,15,17H,1-11,13-14H2,(H,22,23,24)
• InChIKey: ZBOLDKONLXUANW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.204151
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.16134638
• LogD (pH = 7.4): 1.9608866
• Log P: 2.7814808
• Molar Refractivity: 121.0116 cm^3
• Polarizability: 40.956017 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: 3.17
• LOG S: -3.57
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4