N,N-dimethyl-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}azepan-4-amine

• ChemBase ID: 360969
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CCC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)c1cnn2c1nccc2)C
• InChI: InChI=1S/C15H21N5O/c1-18(2)12-5-3-8-19(10-6-12)15(21)13-11-17-20-9-4-7-16-14(13)20/h4,7,9,11-12H,3,5-6,8,10H2,1-2H3
• InChIKey: WITMQBPRSQMKRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}azepan-4-amine
• IUPAC Traditional name: N,N-dimethyl-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}azepan-4-amine
• Synonyms: N,N-dimethyl-1-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.9416409
• LogD (pH = 7.4): -1.8697377
• Log P: 0.49513385
• Molar Refractivity: 92.7411 cm^3
• Polarizability: 30.766665 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.63
• LOG S: -1.21
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 2