N-(1-benzylpyrrolidin-3-yl)-3-{1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-4-yl}propanamide

• ChemBase ID: 317223
• Molecular Formular: C26H38N6O
• Molecular Mass: 450.61952
• Monoisotopic Mass: 450.31070987
• SMILES: n1c(nc(cc1N1CCC(CC1)CCC(=O)NC1CN(Cc2ccccc2)CC1)C)N(C)C
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)c1cc(C)nc(n1)N(C)C
• InChI: InChI=1S/C26H38N6O/c1-20-17-24(29-26(27-20)30(2)3)32-15-11-21(12-16-32)9-10-25(33)28-23-13-14-31(19-23)18-22-7-5-4-6-8-22/h4-8,17,21,23H,9-16,18-19H2,1-3H3,(H,28,33)
• InChIKey: GMMCJNSJMABIMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-3-{1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-3-{1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-4-yl}propanamide
• Synonyms: N-(1-benzyl-3-pyrrolidinyl)-3-{1-[2-(dimethylamino)-6-methyl-4-pyrimidinyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.508892
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.97597164
• LogD (pH = 7.4): 2.0748627
• Log P: 3.4847705
• Molar Refractivity: 135.9057 cm^3
• Polarizability: 51.071808 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.3
• LOG S: -6.27
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 7