4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-6-methylpyrimidin-2-amine

• ChemBase ID: 831095
• Molecular Formular: C19H25N5
• Molecular Mass: 323.4353
• Monoisotopic Mass: 323.21099583
• SMILES: n1c(N2CCN(C3Cc4c(C3)cccc4)CCC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H25N5/c1-14-11-18(22-19(20)21-14)24-8-4-7-23(9-10-24)17-12-15-5-2-3-6-16(15)13-17/h2-3,5-6,11,17H,4,7-10,12-13H2,1H3,(H2,20,21,22)
• InChIKey: AJXGFSFKBNISKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-6-methylpyrimidin-2-amine
• Synonyms: 4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-6-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.020851
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1803946
• LogD (pH = 7.4): 0.45477143
• Log P: 2.7533362
• Molar Refractivity: 99.9652 cm^3
• Polarizability: 36.820755 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.21
• LOG S: -2.94
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2