N-(3-methylbutyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 496451
• Molecular Formular: C12H20N4
• Molecular Mass: 220.314
• Monoisotopic Mass: 220.16879666
• SMILES: c12c(ncnc1CNCC2)NCCC(C)C
• Canonical SMILES: CC(CCNc1ncnc2c1CCNC2)C
• InChI: InChI=1S/C12H20N4/c1-9(2)3-6-14-12-10-4-5-13-7-11(10)15-8-16-12/h8-9,13H,3-7H2,1-2H3,(H,14,15,16)
• InChIKey: KSYFFUDPIKNWJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylbutyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(3-methylbutyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-(3-methylbutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8805968
• LogD (pH = 7.4): 0.83587754
• Log P: 1.4075985
• Molar Refractivity: 67.6872 cm^3
• Polarizability: 25.12274 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.67
• LOG S: -1.23
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 4