1-methyl-4-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}imidazolidin-2-one

• ChemBase ID: 440048
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CCC(c2cc(N3CCCC3)ncn2)CC1
• Canonical SMILES: CN1CC(NC1=O)C(=O)N1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C18H26N6O2/c1-22-11-15(21-18(22)26)17(25)24-8-4-13(5-9-24)14-10-16(20-12-19-14)23-6-2-3-7-23/h10,12-13,15H,2-9,11H2,1H3,(H,21,26)
• InChIKey: IFWUDQNBYOLHCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}imidazolidin-2-one
• IUPAC Traditional name: 1-methyl-4-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}imidazolidin-2-one
• Synonyms: 1-methyl-4-({4-[6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.964467
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.0051156096
• LogD (pH = 7.4): 0.051111013
• Log P: 0.051879346
• Molar Refractivity: 98.6443 cm^3
• Polarizability: 36.87124 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.13
• LOG S: -3.23
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 3