N2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine

• ChemBase ID: 430329
• Molecular Formular: C19H28N6
• Molecular Mass: 340.46582
• Monoisotopic Mass: 340.23754493
• SMILES: c1(N2CCC(CC2)NCCNc2c(cncc2)C)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(CC1)NCCNc1ccncc1C
• InChI: InChI=1S/C19H28N6/c1-14-13-20-7-4-18(14)22-9-8-21-17-5-10-25(11-6-17)19-23-15(2)12-16(3)24-19/h4,7,12-13,17,21H,5-6,8-11H2,1-3H3,(H,20,22)
• InChIKey: OIYMUPNQAWMIOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine
• IUPAC Traditional name: N2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine
• Synonyms: N-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-N'-(3-methylpyridin-4-yl)ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9753397
• LogD (pH = 7.4): -1.7941729
• Log P: 1.3133118
• Molar Refractivity: 103.6034 cm^3
• Polarizability: 38.491665 Å^3
• Polar Surface Area: 65.97 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: 3.16
• LOG S: -3.37
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 6