N2-{1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-4-yl}-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine

• ChemBase ID: 558235
• Molecular Formular: C20H31N7
• Molecular Mass: 369.50704
• Monoisotopic Mass: 369.26409403
• SMILES: n1c(nc(cc1N1CCC(CC1)NCCNc1c(cncc1)C)C)N(C)C
• Canonical SMILES: Cc1cc(nc(n1)N(C)C)N1CCC(CC1)NCCNc1ccncc1C
• InChI: InChI=1S/C20H31N7/c1-15-14-21-8-5-18(15)23-10-9-22-17-6-11-27(12-7-17)19-13-16(2)24-20(25-19)26(3)4/h5,8,13-14,17,22H,6-7,9-12H2,1-4H3,(H,21,23)
• InChIKey: CAWYPVGINDLNOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 41.545166 Å^3
• Polar Surface Area: 69.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.0456214
• LogD (pH = 7.4): -1.7016796
• Log P: 1.884443
• Molar Refractivity: 113.754 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 69.21 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: 3.05
• LOG S: -3.49