N,N,4-trimethyl-6-(4-{[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-amine

• ChemBase ID: 738619
• Molecular Formular: C18H30N8
• Molecular Mass: 358.4844
• Monoisotopic Mass: 358.259343
• SMILES: n1c(nc(cc1N1CCC(NCc2n(cnn2)CCC)CC1)C)N(C)C
• Canonical SMILES: CCCn1cnnc1CNC1CCN(CC1)c1cc(C)nc(n1)N(C)C
• InChI: InChI=1S/C18H30N8/c1-5-8-26-13-20-23-17(26)12-19-15-6-9-25(10-7-15)16-11-14(2)21-18(22-16)24(3)4/h11,13,15,19H,5-10,12H2,1-4H3
• InChIKey: MKSQCTGINTXVBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,4-trimethyl-6-(4-{[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-amine
• IUPAC Traditional name: N,N,4-trimethyl-6-(4-{[(4-propyl-1,2,4-triazol-3-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-amine
• Synonyms: N,N,4-trimethyl-6-(4-{[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.8360703
• LogD (pH = 7.4): 0.14264773
• Log P: 1.1359193
• Molar Refractivity: 107.8668 cm^3
• Polarizability: 39.08416 Å^3
• Polar Surface Area: 75.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.09
• LOG S: -2.59
• Polar Surface Area: 75.0 Å^2
• Rotatable Bonds: 7