1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase ID: 628621
• Molecular Formular: C18H21N7
• Molecular Mass: 335.40624
• Monoisotopic Mass: 335.18584371
• SMILES: c1(n2c(nn1)cccc2)C1CN(c2c3c(ncn2)CNCC3)CCC1
• Canonical SMILES: C1CC(CN(C1)c1ncnc2c1CCNC2)c1nnc2n1cccc2
• InChI: InChI=1S/C18H21N7/c1-2-9-25-16(5-1)22-23-17(25)13-4-3-8-24(11-13)18-14-6-7-19-10-15(14)20-12-21-18/h1-2,5,9,12-13,19H,3-4,6-8,10-11H2
• InChIKey: INCCCSVVFFAYLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC Traditional name: 1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• Synonyms: 4-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidin-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4765544
• LogD (pH = 7.4): 0.2395946
• Log P: 0.80647236
• Molar Refractivity: 99.6773 cm^3
• Polarizability: 35.99012 Å^3
• Polar Surface Area: 71.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.44
• LOG S: -1.01
• Polar Surface Area: 71.24 Å^2
• Rotatable Bonds: 2