N4-[1-(3-phenylpropyl)piperidin-3-yl]pyrimidine-4,6-diamine

• ChemBase ID: 682885
• Molecular Formular: C18H25N5
• Molecular Mass: 311.4246
• Monoisotopic Mass: 311.21099583
• SMILES: c1(ncnc(c1)N)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: Nc1ncnc(c1)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C18H25N5/c19-17-12-18(21-14-20-17)22-16-9-5-11-23(13-16)10-4-8-15-6-2-1-3-7-15/h1-3,6-7,12,14,16H,4-5,8-11,13H2,(H3,19,20,21,22)
• InChIKey: SDLZOFXJCMMPIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[1-(3-phenylpropyl)piperidin-3-yl]pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-[1-(3-phenylpropyl)piperidin-3-yl]pyrimidine-4,6-diamine
• Synonyms: N-[1-(3-phenylpropyl)-3-piperidinyl]-4,6-pyrimidinediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.163368
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5538135
• LogD (pH = 7.4): 1.0878484
• Log P: 2.8244147
• Molar Refractivity: 97.4424 cm^3
• Polarizability: 35.866753 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: 2.44
• LOG S: -2.55
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 6