N,6-dimethyl-2-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase ID: 584669
• Molecular Formular: C18H25N9
• Molecular Mass: 367.4514
• Monoisotopic Mass: 367.22329185
• SMILES: c1(n(c(nn1)C1CN(c2nc(cc(n2)C)NC)CCC1)C)Cn1nccc1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C18H25N9/c1-13-10-15(19-2)22-18(21-13)26-8-4-6-14(11-26)17-24-23-16(25(17)3)12-27-9-5-7-20-27/h5,7,9-10,14H,4,6,8,11-12H2,1-3H3,(H,19,21,22)
• InChIKey: FUZPWTJWRSPJQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,6-dimethyl-2-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC Traditional name: N,6-dimethyl-2-{3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• Synonyms: N,6-dimethyl-2-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-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): -0.8270917
• LogD (pH = 7.4): 0.42864728
• Log P: 0.95409954
• Molar Refractivity: 119.1893 cm^3
• Polarizability: 38.30254 Å^3
• Polar Surface Area: 89.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.46
• LOG S: -3.98
• Polar Surface Area: 89.58 Å^2
• Rotatable Bonds: 5