4-methyl-5-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]pyrimidine

• ChemBase ID: 564784
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: C(=O)(c1c(ncnc1)C)N1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C(=O)c1cncnc1C
• InChI: InChI=1S/C16H22N4O2/c1-12-14(10-17-11-18-12)16(22)20-8-4-13(5-9-20)15(21)19-6-2-3-7-19/h10-11,13H,2-9H2,1H3
• InChIKey: UURMEDCPGVOYQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]pyrimidine
• IUPAC Traditional name: 4-methyl-5-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]pyrimidine
• Synonyms: 4-methyl-5-{[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]carbonyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.401607
• LogD (pH = 7.4): -0.4015846
• Log P: -0.40158433
• Molar Refractivity: 83.7241 cm^3
• Polarizability: 31.339777 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.68
• LOG S: -2.13
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2