N-ethyl-5-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]pyrimidin-2-amine

• ChemBase ID: 724613
• Molecular Formular: C16H21N5OS
• Molecular Mass: 331.43584
• Monoisotopic Mass: 331.14668132
• SMILES: C(=O)(N1CCN(Cc2cscc2)CC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C16H21N5OS/c1-2-17-16-18-9-14(10-19-16)15(22)21-6-4-20(5-7-21)11-13-3-8-23-12-13/h3,8-10,12H,2,4-7,11H2,1H3,(H,17,18,19)
• InChIKey: JDJPEKBDEVNJGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]pyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-5-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]pyrimidin-2-amine
• Synonyms: N-ethyl-5-{[4-(3-thienylmethyl)-1-piperazinyl]carbonyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.320186
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23408896
• LogD (pH = 7.4): 1.164275
• Log P: 1.2081347
• Molar Refractivity: 94.251 cm^3
• Polarizability: 34.467697 Å^3
• Polar Surface Area: 61.36 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: 0.1
• LOG S: -3.01
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5