4-{4-[(5-cyclopentylthiophen-2-yl)methyl]piperazin-1-yl}-6-methylpyrimidin-2-amine

• ChemBase ID: 687632
• Molecular Formular: C19H27N5S
• Molecular Mass: 357.51618
• Monoisotopic Mass: 357.19871689
• SMILES: n1c(N2CCN(Cc3sc(cc3)C3CCCC3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCN(CC1)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C19H27N5S/c1-14-12-18(22-19(20)21-14)24-10-8-23(9-11-24)13-16-6-7-17(25-16)15-4-2-3-5-15/h6-7,12,15H,2-5,8-11,13H2,1H3,(H2,20,21,22)
• InChIKey: CKJVFOBFQNAOIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(5-cyclopentylthiophen-2-yl)methyl]piperazin-1-yl}-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-{4-[(5-cyclopentylthiophen-2-yl)methyl]piperazin-1-yl}-6-methylpyrimidin-2-amine
• Synonyms: 4-{4-[(5-cyclopentyl-2-thienyl)methyl]piperazin-1-yl}-6-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.019035
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.16269073
• LogD (pH = 7.4): 2.948615
• Log P: 4.020801
• Molar Refractivity: 105.7066 cm^3
• Polarizability: 39.224773 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.76
• LOG S: -4.01
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 4