1-(2-aminoethyl)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 817215
• Molecular Formular: C15H22N8O
• Molecular Mass: 330.38818
• Monoisotopic Mass: 330.19165736
• SMILES: c1(nnn(c1)CCN)C(=O)NCCc1cc(N2CCCC2)ncn1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCCc1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C15H22N8O/c16-4-8-23-10-13(20-21-23)15(24)17-5-3-12-9-14(19-11-18-12)22-6-1-2-7-22/h9-11H,1-8,16H2,(H,17,24)
• InChIKey: YSPBYKDKIQCHKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-{2-[6-(1-pyrrolidinyl)-4-pyrimidinyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -1.34
• Polar Surface Area: 114.85 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 2
• Log P: -1.85

JChem

• Molar Refractivity: 102.6085 cm^3
• Polarizability: 33.547092 Å^3
• Polar Surface Area: 114.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.728789
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.1537461
• LogD (pH = 7.4): -2.261581
• Log P: -0.08884085