N4-methyl-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine-2,4-diamine

• ChemBase ID: 357210
• Molecular Formular: C20H33N7O
• Molecular Mass: 387.52232
• Monoisotopic Mass: 387.27465871
• SMILES: n1c(N2CCC(N3CC(C(=O)N4CCCC4)CCC3)CC2)cc(nc1N)NC
• Canonical SMILES: CNc1cc(nc(n1)N)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H33N7O/c1-22-17-13-18(24-20(21)23-17)25-11-6-16(7-12-25)27-10-4-5-15(14-27)19(28)26-8-2-3-9-26/h13,15-16H,2-12,14H2,1H3,(H3,21,22,23,24)
• InChIKey: BIFVAWHBXUHWSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-methyl-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-methyl-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine-2,4-diamine
• Synonyms: N~4~-methyl-6-[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.061108
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.7307444
• LogD (pH = 7.4): -1.2976923
• Log P: 0.9713638
• Molar Refractivity: 115.4537 cm^3
• Polarizability: 41.974632 Å^3
• Polar Surface Area: 90.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.69
• LOG S: -4.32
• Polar Surface Area: 90.62 Å^2
• Rotatable Bonds: 4