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

• ChemBase ID: 689594
• Molecular Formular: C19H28N8
• Molecular Mass: 368.47922
• Monoisotopic Mass: 368.24369294
• SMILES: n1(c(nnc1C1CCN(c2nc(ncc2)N)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: Nc1nccc(n1)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C19H28N8/c20-19-21-8-5-16(22-19)26-11-6-14(7-12-26)18-24-23-17(27(18)15-3-4-15)13-25-9-1-2-10-25/h5,8,14-15H,1-4,6-7,9-13H2,(H2,20,21,22)
• InChIKey: OEIAYJFOJXKURJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC Traditional name: 4-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine
• Synonyms: 4-{4-[4-cyclopropyl-5-(pyrrolidin-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): -1.9035473
• LogD (pH = 7.4): 0.5979448
• Log P: 1.0255435
• Molar Refractivity: 109.0373 cm^3
• Polarizability: 39.474976 Å^3
• Polar Surface Area: 88.99 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: 0.7
• LOG S: -1.48
• Polar Surface Area: 88.99 Å^2
• Rotatable Bonds: 5