4-methyl-6-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase ID: 474255
• Molecular Formular: C19H30N8
• Molecular Mass: 370.4951
• Monoisotopic Mass: 370.259343
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(c2nc(nc(c2)C)N)CCC1)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C19H30N8/c1-14-11-16(22-19(20)21-14)27-10-6-7-15(12-27)18-24-23-17(25(18)2)13-26-8-4-3-5-9-26/h11,15H,3-10,12-13H2,1-2H3,(H2,20,21,22)
• InChIKey: XVVXDJFRDIXVOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC Traditional name: 4-methyl-6-{3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine
• Synonyms: 4-methyl-6-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Polarizability: 40.121677 Å^3
• Polar Surface Area: 88.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 17.021748
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.0126407
• LogD (pH = 7.4): 0.45606938
• Log P: 1.2918252
• Molar Refractivity: 110.8646 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 88.99 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 1.78
• LOG S: -2.41