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

• ChemBase ID: 659432
• Molecular Formular: C19H30N8
• Molecular Mass: 370.4951
• Monoisotopic Mass: 370.259343
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(c2nc(cc(n2)C)NC)CCC1)C
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C19H30N8/c1-14-11-16(20-2)22-19(21-14)27-10-6-7-15(12-27)18-24-23-17(25(18)3)13-26-8-4-5-9-26/h11,15H,4-10,12-13H2,1-3H3,(H,20,21,22)
• InChIKey: WDBGVXNZDAPHPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.2136736
• LogD (pH = 7.4): 0.45504314
• Log P: 1.1489606
• Molar Refractivity: 111.757 cm^3
• Polarizability: 40.121418 Å^3
• Polar Surface Area: 75.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.05
• LOG S: -3.5
• Polar Surface Area: 75.0 Å^2
• Rotatable Bonds: 5