4-methoxy-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase ID: 700149
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: C(=O)(C1CN(C2CCN(c3cc(ncn3)OC)CC2)CCC1)N1CCCC1
• Canonical SMILES: COc1ncnc(c1)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H31N5O2/c1-27-19-13-18(21-15-22-19)23-11-6-17(7-12-23)25-10-4-5-16(14-25)20(26)24-8-2-3-9-24/h13,15-17H,2-12,14H2,1H3
• InChIKey: XQIQHEXLERLRNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC Traditional name: 4-methoxy-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• Synonyms: 1'-(6-methoxypyrimidin-4-yl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.9358598
• LogD (pH = 7.4): -0.56638116
• Log P: 1.4910543
• Molar Refractivity: 107.0767 cm^3
• Polarizability: 40.377434 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.9
• LOG S: -3.55
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4