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

• ChemBase ID: 692726
• Molecular Formular: C19H31N5O
• Molecular Mass: 345.48234
• Monoisotopic Mass: 345.25286064
• SMILES: c1(nc(nc(c1)C1CN(CC(=O)NC(C)C)CCC1)C)N1CCCC1
• Canonical SMILES: CC(NC(=O)CN1CCCC(C1)c1cc(nc(n1)C)N1CCCC1)C
• InChI: InChI=1S/C19H31N5O/c1-14(2)20-19(25)13-23-8-6-7-16(12-23)17-11-18(22-15(3)21-17)24-9-4-5-10-24/h11,14,16H,4-10,12-13H2,1-3H3,(H,20,25)
• InChIKey: NFOBBBTZAWVWNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0721445
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6664209
• LogD (pH = 7.4): 2.116186
• Log P: 2.2575605
• Molar Refractivity: 101.7645 cm^3
• Polarizability: 38.419125 Å^3
• Polar Surface Area: 61.36 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: 1.85
• LOG S: -3.3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5