N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 735375
• Molecular Formular: C18H20N6
• Molecular Mass: 320.3916
• Monoisotopic Mass: 320.17494467
• SMILES: c1(c2c(ncn1)CNCC2)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(Nc1ncnc2c1CCNC2)Cn1cccn1
• InChI: InChI=1S/C18H20N6/c1-2-5-14(6-3-1)17(12-24-10-4-8-22-24)23-18-15-7-9-19-11-16(15)20-13-21-18/h1-6,8,10,13,17,19H,7,9,11-12H2,(H,20,21,23)
• InChIKey: RXQLXCDDJDXFNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[1-phenyl-2-(pyrazol-1-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.05882
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.47529486
• LogD (pH = 7.4): 1.24086
• Log P: 1.8105015
• Molar Refractivity: 106.5402 cm^3
• Polarizability: 35.512493 Å^3
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.3
• LOG S: -1.64
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 5