6-(aminomethyl)-N-[1-(thiophen-3-yl)propan-2-yl]pyrimidin-4-amine

• ChemBase ID: 334334
• Molecular Formular: C12H16N4S
• Molecular Mass: 248.34724
• Monoisotopic Mass: 248.10956753
• SMILES: c1(ncnc(c1)CN)NC(Cc1cscc1)C
• Canonical SMILES: NCc1ncnc(c1)NC(Cc1cscc1)C
• InChI: InChI=1S/C12H16N4S/c1-9(4-10-2-3-17-7-10)16-12-5-11(6-13)14-8-15-12/h2-3,5,7-9H,4,6,13H2,1H3,(H,14,15,16)
• InChIKey: WHRUAULSKHHGHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(aminomethyl)-N-[1-(thiophen-3-yl)propan-2-yl]pyrimidin-4-amine
• IUPAC Traditional name: 6-(aminomethyl)-N-[1-(thiophen-3-yl)propan-2-yl]pyrimidin-4-amine
• Synonyms: 6-(aminomethyl)-N-[1-methyl-2-(3-thienyl)ethyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.513384
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1377877
• LogD (pH = 7.4): 0.48064822
• Log P: 1.5343628
• Molar Refractivity: 72.073 cm^3
• Polarizability: 26.72455 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.53
• LOG S: -1.31
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 5