[1-(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methanamine

• ChemBase ID: 648960
• Molecular Formular: C17H22N8
• Molecular Mass: 338.41018
• Monoisotopic Mass: 338.19674274
• SMILES: n1n(cc(n1)CN)C1CCN(Cc2n(c3ncccn3)ccc2)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C17H22N8/c18-11-14-12-25(22-21-14)15-4-9-23(10-5-15)13-16-3-1-8-24(16)17-19-6-2-7-20-17/h1-3,6-8,12,15H,4-5,9-11,13,18H2
• InChIKey: DHOUOJWDHGHNIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC Traditional name: [1-(1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)-1,2,3-triazol-4-yl]methanamine
• Synonyms: 1-[1-(1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)-1H-1,2,3-triazol-4-yl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.464025
• LogD (pH = 7.4): -1.0295104
• Log P: 0.61554503
• Molar Refractivity: 117.5735 cm^3
• Polarizability: 36.513145 Å^3
• Polar Surface Area: 90.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.94
• LOG S: -1.16
• Polar Surface Area: 90.68 Å^2
• Rotatable Bonds: 5