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

• ChemBase ID: 522119
• Molecular Formular: C18H29N7
• Molecular Mass: 343.46976
• Monoisotopic Mass: 343.24844396
• SMILES: n1(c(nnc1C1CCN(Cc2c(nccc2)N)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cccnc1N)CN(C)C
• InChI: InChI=1S/C18H29N7/c1-4-25-16(13-23(2)3)21-22-18(25)14-7-10-24(11-8-14)12-15-6-5-9-20-17(15)19/h5-6,9,14H,4,7-8,10-13H2,1-3H3,(H2,19,20)
• InChIKey: HNIHLTJSUGCHOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]pyridin-2-amine
• IUPAC Traditional name: 3-[(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]pyridin-2-amine
• Synonyms: 3-[(4-{5-[(dimethylamino)methyl]-4-ethyl-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): -3.2418826
• LogD (pH = 7.4): -0.4117521
• Log P: 0.3713942
• Molar Refractivity: 104.3806 cm^3
• Polarizability: 38.5156 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: 0.58
• LOG S: -1.19
• Polar Surface Area: 76.1 Å^2
• Rotatable Bonds: 6