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

• ChemBase ID: 695590
• Molecular Formular: C18H23N9
• Molecular Mass: 365.43552
• Monoisotopic Mass: 365.20764178
• SMILES: c1(n(c(nn1)C1CCN(c2nc(ncc2)N)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: Nc1nccc(n1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C18H23N9/c19-18-20-8-4-15(22-18)25-10-5-13(6-11-25)17-24-23-16(27(17)14-2-3-14)12-26-9-1-7-21-26/h1,4,7-9,13-14H,2-3,5-6,10-12H2,(H2,19,20,22)
• InChIKey: RPCMTAOPCQUACE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.831333
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.4870755
• LogD (pH = 7.4): 0.58178794
• Log P: 0.83068234
• Molar Refractivity: 116.4696 cm^3
• Polarizability: 37.659405 Å^3
• Polar Surface Area: 103.57 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: 0.11
• LOG S: -3.27
• Polar Surface Area: 103.57 Å^2
• Rotatable Bonds: 5