6-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine-2,4-diamine

• ChemBase ID: 602656
• Molecular Formular: C18H29N9
• Molecular Mass: 371.48316
• Monoisotopic Mass: 371.25459197
• SMILES: n1(c(nnc1C1CCN(c2nc(nc(c2)N)N)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1cc(N)nc(n1)N)CN1CCCC1
• InChI: InChI=1S/C18H29N9/c1-2-27-16(12-25-7-3-4-8-25)23-24-17(27)13-5-9-26(10-6-13)15-11-14(19)21-18(20)22-15/h11,13H,2-10,12H2,1H3,(H4,19,20,21,22)
• InChIKey: VDABDIRFIFSARR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine-2,4-diamine
• Synonyms: 6-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.082485
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.3960896
• LogD (pH = 7.4): 0.3246894
• Log P: 0.6823184
• Molar Refractivity: 111.5886 cm^3
• Polarizability: 39.50573 Å^3
• Polar Surface Area: 115.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.84
• LOG S: -1.62
• Polar Surface Area: 115.01 Å^2
• Rotatable Bonds: 5