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

• ChemBase ID: 524275
• Molecular Formular: C18H22N8
• Molecular Mass: 350.42088
• Monoisotopic Mass: 350.19674274
• SMILES: c1(nnn(c1)CC1CCN(c2nc(ccn2)NC)CC1)c1ncccc1
• Canonical SMILES: CNc1ccnc(n1)N1CCC(CC1)Cn1nnc(c1)c1ccccn1
• InChI: InChI=1S/C18H22N8/c1-19-17-5-9-21-18(22-17)25-10-6-14(7-11-25)12-26-13-16(23-24-26)15-4-2-3-8-20-15/h2-5,8-9,13-14H,6-7,10-12H2,1H3,(H,19,21,22)
• InChIKey: XBCOTYPKZYQRKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(4-{[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-methyl-2-(4-{[4-(pyridin-2-yl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyrimidin-4-amine
• Synonyms: N-methyl-2-(4-{[4-(2-pyridinyl)-1H-1,2,3-triazol-1-yl]methyl}-1-piperidinyl)-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.1932656
• LogD (pH = 7.4): 2.2628193
• Log P: 2.422522
• Molar Refractivity: 113.4389 cm^3
• Polarizability: 38.48453 Å^3
• Polar Surface Area: 84.65 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: 2.35
• LOG S: -3.76
• Polar Surface Area: 84.65 Å^2
• Rotatable Bonds: 5