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

• ChemBase ID: 451550
• Molecular Formular: C20H32N6O2
• Molecular Mass: 388.50708
• Monoisotopic Mass: 388.25867429
• SMILES: n1c(N2CCC(N3CC(C(=O)N4CCOCC4)CCC3)CC2)nccc1NC
• Canonical SMILES: CNc1ccnc(n1)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H32N6O2/c1-21-18-4-7-22-20(23-18)25-9-5-17(6-10-25)26-8-2-3-16(15-26)19(27)24-11-13-28-14-12-24/h4,7,16-17H,2-3,5-6,8-15H2,1H3,(H,21,22,23)
• InChIKey: QBSJWWHLNRZQOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.9028742
• LogD (pH = 7.4): -1.5464526
• Log P: 0.58153427
• Molar Refractivity: 111.9733 cm^3
• Polarizability: 41.53982 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.54
• LOG S: -4.2
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 4