1-methyl-4-{5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-yl}piperazine

• ChemBase ID: 280163
• Molecular Formular: C12H19N5
• Molecular Mass: 233.31276
• Monoisotopic Mass: 233.16404563
• SMILES: c1(nc2c(cn1)CNCC2)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc2c(n1)CCNC2
• InChI: InChI=1S/C12H19N5/c1-16-4-6-17(7-5-16)12-14-9-10-8-13-3-2-11(10)15-12/h9,13H,2-8H2,1H3
• InChIKey: GKPXTCMDHDKXLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-yl}piperazine
• IUPAC Traditional name: 1-methyl-4-{5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-yl}piperazine
• Synonyms: 2-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

Database IDs

• MDL Number: MFCD09040789
• PubChem SID: 180665694
• PubChem CID: 16228826

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.2958107
• LogD (pH = 7.4): -1.1334919
• Log P: 0.31174567
• Molar Refractivity: 69.1268 cm^3
• Polarizability: 25.92205 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.101

Product Information

• Purity: 95%