5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]pyridin-2-amine

• ChemBase ID: 862132
• Molecular Formular: C22H34N6O
• Molecular Mass: 398.54496
• Monoisotopic Mass: 398.27940974
• SMILES: N1(C(=O)c2cnc(N(CCn3c(ncc3)C)C)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)N(CCn1ccnc1C)C
• InChI: InChI=1S/C22H34N6O/c1-6-20-16-27(13-14-28(20)17(2)3)22(29)19-7-8-21(24-15-19)25(5)11-12-26-10-9-23-18(26)4/h7-10,15,17,20H,6,11-14,16H2,1-5H3
• InChIKey: UITFAGKWTVGJLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]pyridin-2-amine
• IUPAC Traditional name: 5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]pyridin-2-amine
• Synonyms: 5-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1073955
• LogD (pH = 7.4): 1.4681991
• Log P: 2.3456588
• Molar Refractivity: 118.0565 cm^3
• Polarizability: 44.39023 Å^3
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.79
• LOG S: -3.33
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 5