N-(3-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}-3-oxopropyl)acetamide

• ChemBase ID: 772548
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: c1(nc(nc(c1)C1CN(C(=O)CCNC(=O)C)CCC1)C)N1CCCC1
• Canonical SMILES: CC(=O)NCCC(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C19H29N5O2/c1-14-21-17(12-18(22-14)23-9-3-4-10-23)16-6-5-11-24(13-16)19(26)7-8-20-15(2)25/h12,16H,3-11,13H2,1-2H3,(H,20,25)
• InChIKey: MCWIQLXRKKNWOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}-3-oxopropyl)acetamide
• IUPAC Traditional name: N-(3-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}-3-oxopropyl)acetamide
• Synonyms: N-(3-{3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}-3-oxopropyl)acetamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.180688
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6011054
• LogD (pH = 7.4): 0.9929138
• Log P: 1.0011392
• Molar Refractivity: 101.5677 cm^3
• Polarizability: 38.200047 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.06
• LOG S: -3.18
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5