N,N-dimethyl-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}azepan-4-amine

• ChemBase ID: 511854
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)c1c(C)nc2n1cccn2)C
• InChI: InChI=1S/C16H23N5O/c1-12-14(21-10-5-8-17-16(21)18-12)15(22)20-9-4-6-13(7-11-20)19(2)3/h5,8,10,13H,4,6-7,9,11H2,1-3H3
• InChIKey: IWPCFBHOVGBKEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}azepan-4-amine
• IUPAC Traditional name: N,N-dimethyl-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}azepan-4-amine
• Synonyms: N,N-dimethyl-1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.7360194
• LogD (pH = 7.4): -2.6640449
• Log P: -0.29917258
• Molar Refractivity: 88.2261 cm^3
• Polarizability: 32.548347 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: 0.38
• LOG S: -1.72
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 2