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

• ChemBase ID: 335596
• Molecular Formular: C18H28N8
• Molecular Mass: 356.46852
• Monoisotopic Mass: 356.24369294
• SMILES: n1(c(nnc1C1CCN(c2nc(ccn2)NC)CC1)CN1CCCC1)C
• Canonical SMILES: CNc1ccnc(n1)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C18H28N8/c1-19-15-5-8-20-18(21-15)26-11-6-14(7-12-26)17-23-22-16(24(17)2)13-25-9-3-4-10-25/h5,8,14H,3-4,6-7,9-13H2,1-2H3,(H,19,20,21)
• InChIKey: PKJQCWIEDOOEIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC Traditional name: N-methyl-2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• Synonyms: N-methyl-2-{4-[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): -1.9558843
• LogD (pH = 7.4): 0.53149647
• Log P: 0.86168295
• Molar Refractivity: 107.3195 cm^3
• Polarizability: 38.360264 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: 2.55
• LOG S: -2.97
• Polar Surface Area: 75.0 Å^2
• Rotatable Bonds: 5