N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase ID: 517442
• Molecular Formular: C19H30N8
• Molecular Mass: 370.4951
• Monoisotopic Mass: 370.259343
• SMILES: n1c(nc(cc1N1CCC(NC(c2nc([nH]n2)C)C)CC1)C)N1CCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C19H30N8/c1-13-12-17(23-19(20-13)27-8-4-5-9-27)26-10-6-16(7-11-26)21-14(2)18-22-15(3)24-25-18/h12,14,16,21H,4-11H2,1-3H3,(H,22,24,25)
• InChIKey: SDTVDLGWQAEWOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC Traditional name: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine
• Synonyms: 1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.058023
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.2013338
• LogD (pH = 7.4): 1.6792691
• Log P: 2.146622
• Molar Refractivity: 110.0473 cm^3
• Polarizability: 40.191063 Å^3
• Polar Surface Area: 85.86 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: 1.95
• LOG S: -2.56
• Polar Surface Area: 85.86 Å^2
• Rotatable Bonds: 5