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

• ChemBase ID: 550198
• Molecular Formular: C20H30N6
• Molecular Mass: 354.4924
• Monoisotopic Mass: 354.25319499
• SMILES: c12n(nc(c1)CNc1nc(C3CCCC3)ccn1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C20H30N6/c1-2-10-25-11-5-12-26-18(15-25)13-17(24-26)14-22-20-21-9-8-19(23-20)16-6-3-4-7-16/h8-9,13,16H,2-7,10-12,14-15H2,1H3,(H,21,22,23)
• InChIKey: FGAFROBGCZZIOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.016435
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.07989521
• LogD (pH = 7.4): 1.6698667
• Log P: 2.8645713
• Molar Refractivity: 117.6378 cm^3
• Polarizability: 39.924107 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -3.28
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6