3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}propanamide

• ChemBase ID: 577059
• Molecular Formular: C17H28N4O3
• Molecular Mass: 336.42922
• Monoisotopic Mass: 336.21614078
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H28N4O3/c1-13-11-14(2)21(17(24)19-13)9-6-16(23)18-7-10-20-8-4-3-5-15(20)12-22/h11,15,22H,3-10,12H2,1-2H3,(H,18,23)
• InChIKey: UZAVLMZGDIUZSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}propanamide
• IUPAC Traditional name: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}propanamide
• Synonyms: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.031475
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2843726
• LogD (pH = 7.4): -1.511247
• Log P: -0.59417737
• Molar Refractivity: 93.8976 cm^3
• Polarizability: 35.657097 Å^3
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.62
• LOG S: -2.19
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7