N,N-dimethyl-1-[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]pyrrolidin-3-amine

• ChemBase ID: 863720
• Molecular Formular: C14H21N7
• Molecular Mass: 287.36344
• Monoisotopic Mass: 287.18584371
• SMILES: c1(c2nc(N3CC(CC3)N(C)C)ncc2C)ncnn1C
• Canonical SMILES: CN(C1CCN(C1)c1ncc(c(n1)c1ncnn1C)C)C
• InChI: InChI=1S/C14H21N7/c1-10-7-15-14(21-6-5-11(8-21)19(2)3)18-12(10)13-16-9-17-20(13)4/h7,9,11H,5-6,8H2,1-4H3
• InChIKey: JGMYUXBLOAXJID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]pyrrolidin-3-amine
• IUPAC Traditional name: N,N-dimethyl-1-[5-methyl-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]pyrrolidin-3-amine
• Synonyms: N,N-dimethyl-1-[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.7213471
• LogD (pH = 7.4): -0.11813684
• Log P: 1.4687941
• Molar Refractivity: 105.5309 cm^3
• Polarizability: 31.259077 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.92
• LOG S: -1.07
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 3