N-methyl-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase ID: 518978
• Molecular Formular: C20H32N6O
• Molecular Mass: 372.50768
• Monoisotopic Mass: 372.26375967
• SMILES: n1c(N2CCC(N3CC(C(=O)N4CCCC4)CCC3)CC2)nccc1NC
• Canonical SMILES: CNc1ccnc(n1)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H32N6O/c1-21-18-6-9-22-20(23-18)25-13-7-17(8-14-25)26-12-4-5-16(15-26)19(27)24-10-2-3-11-24/h6,9,16-17H,2-5,7-8,10-15H2,1H3,(H,21,22,23)
• InChIKey: RNJIGPXCGZMPLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.2785766
• LogD (pH = 7.4): -0.9221557
• Log P: 1.2058322
• Molar Refractivity: 110.4398 cm^3
• Polarizability: 40.83208 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -4.5
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 4