4-{1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}-2-methyl-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase ID: 649030
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: c1(nc(nc(c1)C1CN(Cc2oc(nn2)C2CC2)CCC1)C)N1CCCC1
• Canonical SMILES: Cc1nc(cc(n1)N1CCCC1)C1CCCN(C1)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C20H28N6O/c1-14-21-17(11-18(22-14)26-9-2-3-10-26)16-5-4-8-25(12-16)13-19-23-24-20(27-19)15-6-7-15/h11,15-16H,2-10,12-13H2,1H3
• InChIKey: DBGAAQDZBUWOGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}-2-methyl-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 4-{1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}-2-methyl-6-(pyrrolidin-1-yl)pyrimidine
• Synonyms: 4-{1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-piperidinyl}-2-methyl-6-(1-pyrrolidinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.7686065
• LogD (pH = 7.4): 2.1475065
• Log P: 2.2633162
• Molar Refractivity: 106.4987 cm^3
• Polarizability: 39.276985 Å^3
• Polar Surface Area: 71.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.26
• LOG S: -1.96
• Polar Surface Area: 71.18 Å^2
• Rotatable Bonds: 5