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

• ChemBase ID: 423506
• Molecular Formular: C20H31N7
• Molecular Mass: 369.50704
• Monoisotopic Mass: 369.26409403
• SMILES: n1(c(nnc1C1CCN(Cc2c(nccc2)N)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cccnc1N)CN1CCCC1
• InChI: InChI=1S/C20H31N7/c1-2-27-18(15-25-10-3-4-11-25)23-24-20(27)16-7-12-26(13-8-16)14-17-6-5-9-22-19(17)21/h5-6,9,16H,2-4,7-8,10-15H2,1H3,(H2,21,22)
• InChIKey: BAGZMSHURAXYRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.3429077
• LogD (pH = 7.4): -0.11941571
• Log P: 0.77719164
• Molar Refractivity: 111.9216 cm^3
• Polarizability: 41.470394 Å^3
• Polar Surface Area: 76.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.28
• LOG S: -1.98
• Polar Surface Area: 76.1 Å^2
• Rotatable Bonds: 6