(3R,5S)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 707920
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCc2nc(cc(n2)C)C)CNC1)N1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCCC1)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H29N5O2/c1-13-9-14(2)23-17(22-13)5-6-21-18(25)15-10-16(12-20-11-15)19(26)24-7-3-4-8-24/h9,15-16,20H,3-8,10-12H2,1-2H3,(H,21,25)/t15-,16+/m1/s1
• InChIKey: YZVUNWYITZXZNQ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• Synonyms: (3R*,5S*)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.460418
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3702683
• LogD (pH = 7.4): -1.8212368
• Log P: -0.26005572
• Molar Refractivity: 99.5527 cm^3
• Polarizability: 38.507 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.06
• LOG S: -3.08
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 5