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

• ChemBase ID: 862318
• Molecular Formular: C15H24N8
• Molecular Mass: 316.40466
• Monoisotopic Mass: 316.21239281
• SMILES: n1(c(nnc1C1CCN(c2nc(ccn2)N)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)c1nccc(n1)N)C
• InChI: InChI=1S/C15H24N8/c1-21(2)10-13-19-20-14(22(13)3)11-5-8-23(9-6-11)15-17-7-4-12(16)18-15/h4,7,11H,5-6,8-10H2,1-3H3,(H2,16,17,18)
• InChIKey: LMZPFOJFCCZRKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.2115552
• LogD (pH = 7.4): -0.093846776
• Log P: 0.15418142
• Molar Refractivity: 94.2851 cm^3
• Polarizability: 33.570915 Å^3
• Polar Surface Area: 88.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.06
• LOG S: -1.41
• Polar Surface Area: 88.99 Å^2
• Rotatable Bonds: 4