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

• ChemBase ID: 625190
• Molecular Formular: C18H28N6
• Molecular Mass: 328.45512
• Monoisotopic Mass: 328.23754493
• SMILES: c12n(nc(c1)CNc1ncncc1CCC)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNc1ncncc1CCC
• InChI: InChI=1S/C18H28N6/c1-3-6-15-11-19-14-21-18(15)20-12-16-10-17-13-23(7-4-2)8-5-9-24(17)22-16/h10-11,14H,3-9,12-13H2,1-2H3,(H,19,20,21)
• InChIKey: DCLHQOFDAGMKDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.046768
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7058777
• LogD (pH = 7.4): 1.1855396
• Log P: 2.382498
• Molar Refractivity: 111.0558 cm^3
• Polarizability: 36.96726 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.57
• LOG S: -2.78
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 7