2-(pyrrolidin-1-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 740614
• Molecular Formular: C11H14N8O
• Molecular Mass: 274.28186
• Monoisotopic Mass: 274.12905711
• SMILES: n1nc([nH]n1)CNC(=O)c1cnc(nc1)N1CCCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCCC1)NCc1nnn[nH]1
• InChI: InChI=1S/C11H14N8O/c20-10(12-7-9-15-17-18-16-9)8-5-13-11(14-6-8)19-3-1-2-4-19/h5-6H,1-4,7H2,(H,12,20)(H,15,16,17,18)
• InChIKey: LVVGDXVCCNPWPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: 2-pyrrolidin-1-yl-N-(1H-tetrazol-5-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1133127
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.831291
• LogD (pH = 7.4): -2.2327807
• Log P: -0.62989146
• Molar Refractivity: 74.8132 cm^3
• Polarizability: 25.790379 Å^3
• Polar Surface Area: 112.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.3
• LOG S: -2.25
• Polar Surface Area: 112.58 Å^2
• Rotatable Bonds: 4