5-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 845537
• Molecular Formular: C22H31N5
• Molecular Mass: 365.51504
• Monoisotopic Mass: 365.25794602
• SMILES: N1(C2Cc3c(C2)cccc3)CCN(Cc2cnc(nc2)NC(C)C)CCC1
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C22H31N5/c1-17(2)25-22-23-14-18(15-24-22)16-26-8-5-9-27(11-10-26)21-12-19-6-3-4-7-20(19)13-21/h3-4,6-7,14-15,17,21H,5,8-13,16H2,1-2H3,(H,23,24,25)
• InChIKey: JEOVINQOKBXBIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 5-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}-N-isopropylpyrimidin-2-amine
• Synonyms: 5-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}-N-isopropyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.503524
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.49293804
• LogD (pH = 7.4): 0.8110268
• Log P: 2.9359486
• Molar Refractivity: 113.8351 cm^3
• Polarizability: 42.828323 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.82
• LOG S: -3.27
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 5