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

• ChemBase ID: 632185
• Molecular Formular: C18H28N8
• Molecular Mass: 356.46852
• Monoisotopic Mass: 356.24369294
• SMILES: n1(c(nnc1C1CCN(c2nc(ncc2)N)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C18H28N8/c1-2-26-16(13-24-9-3-4-10-24)22-23-17(26)14-6-11-25(12-7-14)15-5-8-20-18(19)21-15/h5,8,14H,2-4,6-7,9-13H2,1H3,(H2,19,20,21)
• InChIKey: MOMQQBYZQOUOJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.831333
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.0052223
• LogD (pH = 7.4): 0.4916547
• Log P: 0.91678685
• Molar Refractivity: 106.5747 cm^3
• Polarizability: 38.36033 Å^3
• Polar Surface Area: 88.99 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: 1.26
• LOG S: -1.87
• Polar Surface Area: 88.99 Å^2
• Rotatable Bonds: 5