2,2-dimethyl-1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one

• ChemBase ID: 430661
• Molecular Formular: C20H32N4O
• Molecular Mass: 344.49428
• Monoisotopic Mass: 344.25761166
• SMILES: c1(nc(nc(c1)C1CN(C(=O)C(CC)(C)C)CCC1)C)N1CCCC1
• Canonical SMILES: CCC(C(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCCC1)(C)C
• InChI: InChI=1S/C20H32N4O/c1-5-20(3,4)19(25)24-12-8-9-16(14-24)17-13-18(22-15(2)21-17)23-10-6-7-11-23/h13,16H,5-12,14H2,1-4H3
• InChIKey: BFCPMTXIQBTLKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one
• IUPAC Traditional name: 2,2-dimethyl-1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one
• Synonyms: 4-[1-(2,2-dimethylbutanoyl)-3-piperidinyl]-2-methyl-6-(1-pyrrolidinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.638621
• LogD (pH = 7.4): 4.0300694
• Log P: 4.03829
• Molar Refractivity: 102.3682 cm^3
• Polarizability: 38.80981 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.78
• LOG S: -4.09
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4