3-{5-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase ID: 658418
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C18H24N6O2/c1-19-17-14-4-2-5-15(14)20-18(21-17)23-8-3-9-24-13(11-23)10-12(22-24)6-7-16(25)26/h10H,2-9,11H2,1H3,(H,25,26)(H,19,20,21)
• InChIKey: MPWGCOABKBPFEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• Synonyms: 3-{5-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7775326
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.44667396
• LogD (pH = 7.4): -0.81406647
• Log P: -0.46615326
• Molar Refractivity: 111.8363 cm^3
• Polarizability: 36.339767 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.61
• LOG S: -3.63
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 5