2-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-5-methoxypyrimidine

• ChemBase ID: 655161
• Molecular Formular: C19H29N7O
• Molecular Mass: 371.47986
• Monoisotopic Mass: 371.24335858
• SMILES: n1(c(nnc1C1CCN(c2ncc(cn2)OC)CC1)CN1CCCC1)CC
• Canonical SMILES: COc1cnc(nc1)N1CCC(CC1)c1nnc(n1CC)CN1CCCC1
• InChI: InChI=1S/C19H29N7O/c1-3-26-17(14-24-8-4-5-9-24)22-23-18(26)15-6-10-25(11-7-15)19-20-12-16(27-2)13-21-19/h12-13,15H,3-11,14H2,1-2H3
• InChIKey: UGLOWPAMAACDPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-5-methoxypyrimidine
• IUPAC Traditional name: 2-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-5-methoxypyrimidine
• Synonyms: 2-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-5-methoxypyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.6119261
• LogD (pH = 7.4): 0.8173307
• Log P: 0.993584
• Molar Refractivity: 108.024 cm^3
• Polarizability: 39.749825 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.65
• LOG S: -3.16
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 6