N-(pyridin-3-ylmethyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine-2-carboxamide

• ChemBase ID: 646525
• Molecular Formular: C17H19N7O
• Molecular Mass: 337.37906
• Monoisotopic Mass: 337.16510826
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(C(=O)NCc2cnccc2)NCC1
• Canonical SMILES: O=C(C1NCCN(C1)c1ncnc2c1cc[nH]2)NCc1cccnc1
• InChI: InChI=1S/C17H19N7O/c25-17(21-9-12-2-1-4-18-8-12)14-10-24(7-6-19-14)16-13-3-5-20-15(13)22-11-23-16/h1-5,8,11,14,19H,6-7,9-10H2,(H,21,25)(H,20,22,23)
• InChIKey: NBLMBKVCMUJWEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine-2-carboxamide
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine-2-carboxamide
• Synonyms: N-(3-pyridinylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.539411
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.8856947
• LogD (pH = 7.4): 0.03063513
• Log P: 0.29600626
• Molar Refractivity: 94.2634 cm^3
• Polarizability: 35.97171 Å^3
• Polar Surface Area: 98.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.01
• LOG S: -0.81
• Polar Surface Area: 98.83 Å^2
• Rotatable Bonds: 4