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

• ChemBase ID: 488711
• Molecular Formular: C15H23N7
• Molecular Mass: 301.39002
• Monoisotopic Mass: 301.20149377
• SMILES: c12n(nc(c1)CNc1nc(ncc1)N)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNc1ccnc(n1)N
• InChI: InChI=1S/C15H23N7/c1-2-6-21-7-3-8-22-13(11-21)9-12(20-22)10-18-14-4-5-17-15(16)19-14/h4-5,9H,2-3,6-8,10-11H2,1H3,(H3,16,17,18,19)
• InChIKey: KKLAIUMMKZSLON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.820515
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.4373453
• LogD (pH = 7.4): -0.64163476
• Log P: 0.8297993
• Molar Refractivity: 101.459 cm^3
• Polarizability: 32.663963 Å^3
• Polar Surface Area: 84.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.16
• LOG S: -1.38
• Polar Surface Area: 84.89 Å^2
• Rotatable Bonds: 5