N2-[1-(3-phenylpropyl)piperidin-3-yl]pyrimidine-2,4-diamine

• ChemBase ID: 859248
• Molecular Formular: C18H25N5
• Molecular Mass: 311.4246
• Monoisotopic Mass: 311.21099583
• SMILES: n1c(nccc1N)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: Nc1ccnc(n1)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C18H25N5/c19-17-10-11-20-18(22-17)21-16-9-5-13-23(14-16)12-4-8-15-6-2-1-3-7-15/h1-3,6-7,10-11,16H,4-5,8-9,12-14H2,(H3,19,20,21,22)
• InChIKey: DSRBLPWTBMHJGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[1-(3-phenylpropyl)piperidin-3-yl]pyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[1-(3-phenylpropyl)piperidin-3-yl]pyrimidine-2,4-diamine
• Synonyms: N~2~-[1-(3-phenylpropyl)-3-piperidinyl]-2,4-pyrimidinediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.891077
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.92798096
• LogD (pH = 7.4): 1.3171941
• Log P: 2.9087431
• Molar Refractivity: 97.0749 cm^3
• Polarizability: 35.871002 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.09
• LOG S: -2.25
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 6