N-[2-(methylamino)ethyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine

• ChemBase ID: 719150
• Molecular Formular: C19H27N5
• Molecular Mass: 325.45118
• Monoisotopic Mass: 325.22664589
• SMILES: N1(c2cc(c3nc(ncc3)C)ccc2)CCC(CC1)NCCNC
• Canonical SMILES: CNCCNC1CCN(CC1)c1cccc(c1)c1ccnc(n1)C
• InChI: InChI=1S/C19H27N5/c1-15-21-9-6-19(23-15)16-4-3-5-18(14-16)24-12-7-17(8-13-24)22-11-10-20-2/h3-6,9,14,17,20,22H,7-8,10-13H2,1-2H3
• InChIKey: AZRIRIBBYOWMJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(methylamino)ethyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-[2-(methylamino)ethyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine
• Synonyms: N-methyl-N'-{1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-yl}ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8064456
• LogD (pH = 7.4): -0.532778
• Log P: 2.0203135
• Molar Refractivity: 99.4203 cm^3
• Polarizability: 39.510506 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.86
• LOG S: -2.15
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 6