4-amino-2-{4-[(5-butylthiophen-2-yl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile

• ChemBase ID: 589718
• Molecular Formular: C18H24N6S
• Molecular Mass: 356.48836
• Monoisotopic Mass: 356.1783158
• SMILES: n1c(N2CCN(Cc3sc(cc3)CCCC)CC2)ncc(c1N)C#N
• Canonical SMILES: CCCCc1ccc(s1)CN1CCN(CC1)c1ncc(c(n1)N)C#N
• InChI: InChI=1S/C18H24N6S/c1-2-3-4-15-5-6-16(25-15)13-23-7-9-24(10-8-23)18-21-12-14(11-19)17(20)22-18/h5-6,12H,2-4,7-10,13H2,1H3,(H2,20,21,22)
• InChIKey: GLXBQFINSOMVGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-{4-[(5-butylthiophen-2-yl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-amino-2-{4-[(5-butylthiophen-2-yl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile
• Synonyms: 4-amino-2-{4-[(5-butyl-2-thienyl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.592726
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9548924
• LogD (pH = 7.4): 3.5821023
• Log P: 3.922234
• Molar Refractivity: 104.1673 cm^3
• Polarizability: 38.190235 Å^3
• Polar Surface Area: 82.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.86
• LOG S: -3.5
• Polar Surface Area: 82.07 Å^2
• Rotatable Bonds: 6