5-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-N-ethylpyrimidin-2-amine

• ChemBase ID: 392311
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: C(=O)(N1CCN(C2Cc3c(C2)cccc3)CCC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H27N5O/c1-2-22-21-23-14-18(15-24-21)20(27)26-9-5-8-25(10-11-26)19-12-16-6-3-4-7-17(16)13-19/h3-4,6-7,14-15,19H,2,5,8-13H2,1H3,(H,22,23,24)
• InChIKey: XWONIDDITMSAKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-N-ethylpyrimidin-2-amine
• IUPAC Traditional name: 5-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-N-ethylpyrimidin-2-amine
• Synonyms: 5-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]carbonyl}-N-ethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.321139
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.88796616
• LogD (pH = 7.4): 0.8801766
• Log P: 1.8759692
• Molar Refractivity: 109.7454 cm^3
• Polarizability: 40.43605 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.53
• LOG S: -3.17
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4