2-(dimethylamino)-1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 360280
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: c1(nc(nc(c1)C1CN(C(=O)CN(C)C)CCC1)C)N1CCCC1
• Canonical SMILES: CN(CC(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCCC1)C
• InChI: InChI=1S/C18H29N5O/c1-14-19-16(11-17(20-14)22-8-4-5-9-22)15-7-6-10-23(12-15)18(24)13-21(2)3/h11,15H,4-10,12-13H2,1-3H3
• InChIKey: UULLEISYUYXXTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(dimethylamino)-1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}ethanone
• Synonyms: N,N-dimethyl-2-{3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6610574
• LogD (pH = 7.4): 1.3711427
• Log P: 1.7328688
• Molar Refractivity: 97.4938 cm^3
• Polarizability: 36.65554 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.01
• LOG S: -2.48
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4