2-methyl-4-[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-3-yl]-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase ID: 418889
• Molecular Formular: C22H32N6
• Molecular Mass: 380.52968
• Monoisotopic Mass: 380.26884505
• SMILES: c1(nc(nc(c1)C)CCC)N1CC(c2cc(nc(n2)C)N2CCCC2)CCC1
• Canonical SMILES: CCCc1nc(C)cc(n1)N1CCCC(C1)c1nc(C)nc(c1)N1CCCC1
• InChI: InChI=1S/C22H32N6/c1-4-8-20-23-16(2)13-21(26-20)28-12-7-9-18(15-28)19-14-22(25-17(3)24-19)27-10-5-6-11-27/h13-14,18H,4-12,15H2,1-3H3
• InChIKey: RFQJMBAGYAPHRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-3-yl]-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 2-methyl-4-[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-3-yl]-6-(pyrrolidin-1-yl)pyrimidine
• Synonyms: 2-methyl-4-[1-(6-methyl-2-propyl-4-pyrimidinyl)-3-piperidinyl]-6-(1-pyrrolidinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.7745538
• LogD (pH = 7.4): 4.8684397
• Log P: 5.0084743
• Molar Refractivity: 115.7137 cm^3
• Polarizability: 42.626514 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.25
• LOG S: -4.75
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 5